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Benzenoids

Organic compounds that are derived from or have a benzene group in their molecular structure. Benzene is an aromatic organic molecule composed of 6 carbon atoms and 6 hydrogen atoms that form a ring. Includes derivatives and substituted molecules.
Indanes (3)
Phenol esters (2)
Benzene and substituted derivatives (21)

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1

Doxylamine 4-Pyridinyl Isomer, TRC

CAS: 873407-01-3 Molecular Formula: C17H22N2O Molecular Weight (g/mol): 270.37 Synonym: N,N-Dimethyl-2-[1-phenyl-1-(4-pyridinyl)ethoxy]ethanamine,4-[α-(2-Dimethylaminoethoxy)-α-methylbenzyl]pyridine,Doxylamine EP Impurity A; SMILES: CN(C)CCOC(C)(c1ccccc1)c2ccncc2

CAS 873407-01-3
Molecular Weight (g/mol) 270.37
SMILES CN(C)CCOC(C)(c1ccccc1)c2ccncc2
Synonym N,N-Dimethyl-2-[1-phenyl-1-(4-pyridinyl)ethoxy]ethanamine,4-[α-(2-Dimethylaminoethoxy)-α-methylbenzyl]pyridine,Doxylamine EP Impurity A;
Molecular Formula C17H22N2O
2

2,4'-(2-Pyridinyl-2methylene)diphenol, TRC

CAS: 16985-05-0 Molecular Formula: C18 H15 N O2 Molecular Weight (g/mol): 277.32 Synonym: 2,4'-[(Pyridin-2-yl)methylene]bisphenol,2-[(RS)-(4-Hydroxyphenyl)(pyridin-2-yl)methyl]phenol,Bisacodyl Imp. B (EP) IUPAC Name: 2-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol SMILES: Oc1ccc(cc1)C(c2ccccn2)c3ccccc3O

CAS 16985-05-0
Molecular Weight (g/mol) 277.32
SMILES Oc1ccc(cc1)C(c2ccccn2)c3ccccc3O
Synonym 2,4'-[(Pyridin-2-yl)methylene]bisphenol,2-[(RS)-(4-Hydroxyphenyl)(pyridin-2-yl)methyl]phenol,Bisacodyl Imp. B (EP)
IUPAC Name 2-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
Molecular Formula C18 H15 N O2
3

2,3-Dihydro-5,6-dimethoxy-2-[(1-oxido-4-pyridinyl)methylene]-1H-inden-1-one, TRC

CAS: 896134-06-8 Molecular Formula: C17 H15 N O4 Molecular Weight (g/mol): 297.3 Synonym: 2,3-Dihydro-5,6-dimethoxy-2-[(1-oxido-4-pyridinyl)methylene]-1H-inden-1-one; IUPAC Name: 5,6-dimethoxy-2-[(1-oxidopyridin-1-ium-4-yl)methylene]indan-1-one SMILES: COc1cc2CC(=Cc3cc[n+]([O-])cc3)C(=O)c2cc1OC

CAS 896134-06-8
Molecular Weight (g/mol) 297.3
SMILES COc1cc2CC(=Cc3cc[n+]([O-])cc3)C(=O)c2cc1OC
Synonym 2,3-Dihydro-5,6-dimethoxy-2-[(1-oxido-4-pyridinyl)methylene]-1H-inden-1-one;
IUPAC Name 5,6-dimethoxy-2-[(1-oxidopyridin-1-ium-4-yl)methylene]indan-1-one
Molecular Formula C17 H15 N O4
4

N-[[2-[[[4-[[[(Hexyloxy)carbonyl]amino]carbonyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-beta-alanine Ethyl Ester, TRC

CAS: 1408238-40-3 Molecular Formula: C34 H40 N6 O6 Molecular Weight (g/mol): 628.72 Synonym: β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]carbonyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester,ethyl N-[(2-{[(4-{[(hexyloxy)carbonyl]carbamoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl) carbonyl]-N-pyridin-2-yl-β-alaninate,Dabigatran Etexilate Amid Analogon IUPAC Name: ethyl 3-[[2-[[4-(hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate SMILES: CCCCCCOC(=O)NC(=O)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)cc1

CAS 1408238-40-3
Molecular Weight (g/mol) 628.72
SMILES CCCCCCOC(=O)NC(=O)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)cc1
Synonym β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]carbonyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester,ethyl N-[(2-{[(4-{[(hexyloxy)carbonyl]carbamoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl) carbonyl]-N-pyridin-2-yl-β-alaninate,Dabigatran Etexilate Amid Analogon
IUPAC Name ethyl 3-[[2-[[4-(hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Molecular Formula C34 H40 N6 O6
5

3-Chlorobenzoyl chloride, 99+%

CAS: 618-46-2 Molecular Formula: C7H4Cl2O Molecular Weight (g/mol): 175.01 MDL Number: MFCD00000671 InChI Key: WHIHIKVIWVIIER-UHFFFAOYSA-N Synonym: m-chlorobenzoyl chloride,benzoyl chloride, 3-chloro,benzoyl chloride, m-chloro,m-chlorobenzoylchloride,3-chlorobenzoylchloride,benzoylchloride, 3-chloro,mcoc,3-chlorobenzoic acid chloride,ccris 8615,3chlorobenzoyl chloride PubChem CID: 69252 IUPAC Name: 3-chlorobenzoyl chloride SMILES: ClC(=O)C1=CC=CC(Cl)=C1

PubChem CID 69252
CAS 618-46-2
Molecular Weight (g/mol) 175.01
MDL Number MFCD00000671
SMILES ClC(=O)C1=CC=CC(Cl)=C1
Synonym m-chlorobenzoyl chloride,benzoyl chloride, 3-chloro,benzoyl chloride, m-chloro,m-chlorobenzoylchloride,3-chlorobenzoylchloride,benzoylchloride, 3-chloro,mcoc,3-chlorobenzoic acid chloride,ccris 8615,3chlorobenzoyl chloride
IUPAC Name 3-chlorobenzoyl chloride
InChI Key WHIHIKVIWVIIER-UHFFFAOYSA-N
Molecular Formula C7H4Cl2O
6

3-Phenylsulfonamidopyridine-5-boronic acid pinacol ester, 96%, Thermo Scientific Chemicals

CAS: 1083326-28-6 Molecular Formula: C17H21BN2O4S Molecular Weight (g/mol): 360.235 MDL Number: MFCD13190589 InChI Key: UXJVHVXONVGHIL-UHFFFAOYSA-N Synonym: n-5-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl pyridin-3-yl benzenesulfonamide,3-phenylsulfonamidopyridine-5-boronic acid pinacol ester,n-5-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl-3-pyridinyl benzenesulfonamide,n-5-tetramethyl-1,3,2-dioxaborolan-2-yl pyridin-3-yl benzenesulfonamide,n-5-4,4,5,5-tetramethyl-1,3,2 dioxaborolan-2-yl pyridin-3-yl benzenesulfonamide PubChem CID: 52936632 IUPAC Name: N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]benzenesulfonamide SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)NS(=O)(=O)C3=CC=CC=C3

PubChem CID 52936632
CAS 1083326-28-6
Molecular Weight (g/mol) 360.235
MDL Number MFCD13190589
SMILES B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)NS(=O)(=O)C3=CC=CC=C3
Synonym n-5-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl pyridin-3-yl benzenesulfonamide,3-phenylsulfonamidopyridine-5-boronic acid pinacol ester,n-5-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl-3-pyridinyl benzenesulfonamide,n-5-tetramethyl-1,3,2-dioxaborolan-2-yl pyridin-3-yl benzenesulfonamide,n-5-4,4,5,5-tetramethyl-1,3,2 dioxaborolan-2-yl pyridin-3-yl benzenesulfonamide
IUPAC Name N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]benzenesulfonamide
InChI Key UXJVHVXONVGHIL-UHFFFAOYSA-N
Molecular Formula C17H21BN2O4S
7

2-Chloro-5-nitro-N-(4-pyridyl)benzamide, Thermo Scientific™

CAS: 313516-66-4 Molecular Formula: C12H8ClN3O3 Molecular Weight (g/mol): 277.664 MDL Number: MFCD00121849 InChI Key: FRPJSHKMZHWJBE-UHFFFAOYSA-N Synonym: 2-chloro-5-nitro-n-4-pyridinylbenzamide,2-chloro-5-nitro-n-pyridin-4-yl benzamide,2-chloro-5-nitro-n-4-pyridyl benzamide,benzamide, 2-chloro-5-nitro-n-4-pyridinyl,2-chloro-5-nitro-n-4-pyridinyl-benzamide,d03bpg,d08gqc,2-chloro-5-nitro-n-4-pyridinyl benzamide,benzamide,2-chloro-5-nitro-n-4-pyridinyl,n1-4-pyridyl-2-chloro-5-nitrobenzamide PubChem CID: 2777391 IUPAC Name: 2-chloro-5-nitro-N-pyridin-4-ylbenzamide SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(=O)NC2=CC=NC=C2)Cl

PubChem CID 2777391
CAS 313516-66-4
Molecular Weight (g/mol) 277.664
MDL Number MFCD00121849
SMILES C1=CC(=C(C=C1[N+](=O)[O-])C(=O)NC2=CC=NC=C2)Cl
Synonym 2-chloro-5-nitro-n-4-pyridinylbenzamide,2-chloro-5-nitro-n-pyridin-4-yl benzamide,2-chloro-5-nitro-n-4-pyridyl benzamide,benzamide, 2-chloro-5-nitro-n-4-pyridinyl,2-chloro-5-nitro-n-4-pyridinyl-benzamide,d03bpg,d08gqc,2-chloro-5-nitro-n-4-pyridinyl benzamide,benzamide,2-chloro-5-nitro-n-4-pyridinyl,n1-4-pyridyl-2-chloro-5-nitrobenzamide
IUPAC Name 2-chloro-5-nitro-N-pyridin-4-ylbenzamide
InChI Key FRPJSHKMZHWJBE-UHFFFAOYSA-N
Molecular Formula C12H8ClN3O3
8

4-(5-Trifluoromethyl-2-pyridyloxy)benzoic acid, 97%, Thermo Scientific™

CAS: 773108-67-1 Molecular Formula: C13H8F3NO3 Molecular Weight (g/mol): 283.206 MDL Number: MFCD00955325 InChI Key: CCNGYKFALZVXHZ-UHFFFAOYSA-N Synonym: 4-5-trifluoromethyl pyridin-2-yl oxy benzoic acid,4-5-trifluoromethyl-2-pyridyloxy benzoic acid,4-5-trifluoromethyl pyridin-2-yl oxybenzoic acid,4-5-trifluoromethyl-pyridin-2-yloxy-benzoic acid,benzoic acid,4-5-trifluoromethyl-2-pyridinyl oxy,4-5-trifluoromethyl-2-pyridinyl oxy benzenecarboxylic acid PubChem CID: 3730311 IUPAC Name: 4-[5-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid SMILES: C1=CC(=CC=C1C(=O)O)OC2=NC=C(C=C2)C(F)(F)F

PubChem CID 3730311
CAS 773108-67-1
Molecular Weight (g/mol) 283.206
MDL Number MFCD00955325
SMILES C1=CC(=CC=C1C(=O)O)OC2=NC=C(C=C2)C(F)(F)F
Synonym 4-5-trifluoromethyl pyridin-2-yl oxy benzoic acid,4-5-trifluoromethyl-2-pyridyloxy benzoic acid,4-5-trifluoromethyl pyridin-2-yl oxybenzoic acid,4-5-trifluoromethyl-pyridin-2-yloxy-benzoic acid,benzoic acid,4-5-trifluoromethyl-2-pyridinyl oxy,4-5-trifluoromethyl-2-pyridinyl oxy benzenecarboxylic acid
IUPAC Name 4-[5-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
InChI Key CCNGYKFALZVXHZ-UHFFFAOYSA-N
Molecular Formula C13H8F3NO3
9

N-(4-Pyridyl)benzenesulfonamide, 97%, Thermo Scientific™

CAS: 15309-85-0 Molecular Formula: C11H10N2O2S Molecular Weight (g/mol): 234.273 MDL Number: MFCD00453718 InChI Key: SXYATQLMZOZEFK-UHFFFAOYSA-N Synonym: n-4-pyridylbenzenesulfonamide,n-4-pyridyl benzenesulfonamide,n-pyridin-4-yl benzenesulfonamide,phenylsulfonyl-4-pyridylamine,n-4-pyridinyl benzenesulfonamide,n-pyridin-4-yl-benzenesulfonamide,n∼1∼-4-pyridyl-1-benzenesulfonamide PubChem CID: 669138 IUPAC Name: N-pyridin-4-ylbenzenesulfonamide SMILES: C1=CC=C(C=C1)S(=O)(=O)NC2=CC=NC=C2

PubChem CID 669138
CAS 15309-85-0
Molecular Weight (g/mol) 234.273
MDL Number MFCD00453718
SMILES C1=CC=C(C=C1)S(=O)(=O)NC2=CC=NC=C2
Synonym n-4-pyridylbenzenesulfonamide,n-4-pyridyl benzenesulfonamide,n-pyridin-4-yl benzenesulfonamide,phenylsulfonyl-4-pyridylamine,n-4-pyridinyl benzenesulfonamide,n-pyridin-4-yl-benzenesulfonamide,n∼1∼-4-pyridyl-1-benzenesulfonamide
IUPAC Name N-pyridin-4-ylbenzenesulfonamide
InChI Key SXYATQLMZOZEFK-UHFFFAOYSA-N
Molecular Formula C11H10N2O2S
10

SB 228357, Tocris Bioscience™

CAS: 181629-93-6 Molecular Formula: C22H17F4N3O2 Molecular Weight (g/mol): 431.391 InChI Key: RRJLJKRFFRZRAF-UHFFFAOYSA-N Synonym: unii-5rdn2e8e97,tocris-1375,chembl14276,n-3-fluoro-5-3-pyrindyl phenyl-2,3-dihydro-5-methoxy-6-trifluoromethyl-1h-indole-1-carboxamide,n-3-fluoro-5-pyridin-3-ylphenyl-5-methoxy-6-trifluoromethyl-2,3-dihydroindole-1-carboxamide,n-3-fluoro-5-3-pyridinyl phenyl-2,3-dihydro-5-methoxy-6-trifluoromethyl-1h-indole-1-carboxamide,lopac-s-2318,d05nwh,gtpl192,n-3-3-pyridinyl-5-fluorophenyl-5-methoxy-6-trifluoromethyl indoline-1-carboxamide PubChem CID: 443390 ChEBI: CHEBI:8979 IUPAC Name: N-(3-fluoro-5-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide SMILES: COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)F)C(F)(F)F

PubChem CID 443390
CAS 181629-93-6
Molecular Weight (g/mol) 431.391
ChEBI CHEBI:8979
SMILES COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)F)C(F)(F)F
Synonym unii-5rdn2e8e97,tocris-1375,chembl14276,n-3-fluoro-5-3-pyrindyl phenyl-2,3-dihydro-5-methoxy-6-trifluoromethyl-1h-indole-1-carboxamide,n-3-fluoro-5-pyridin-3-ylphenyl-5-methoxy-6-trifluoromethyl-2,3-dihydroindole-1-carboxamide,n-3-fluoro-5-3-pyridinyl phenyl-2,3-dihydro-5-methoxy-6-trifluoromethyl-1h-indole-1-carboxamide,lopac-s-2318,d05nwh,gtpl192,n-3-3-pyridinyl-5-fluorophenyl-5-methoxy-6-trifluoromethyl indoline-1-carboxamide
IUPAC Name N-(3-fluoro-5-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
InChI Key RRJLJKRFFRZRAF-UHFFFAOYSA-N
Molecular Formula C22H17F4N3O2
11

Pentafluorophenyl 2-pyrid-3-yl-1,3-thiazole-4-carboxylate, 97%, Thermo Scientific™

CAS: 906352-58-7 Molecular Formula: C15H5F5N2O2S Molecular Weight (g/mol): 372.27 MDL Number: MFCD09025821 InChI Key: LHRLGPDYSCUADI-UHFFFAOYSA-N Synonym: pentafluorophenyl 2-pyrid-3-yl-1,3-thiazole-4-carboxylate,pentafluorophenyl 2-pyridin-3-yl-1,3-thiazole-4-carboxylate,2,3,4,5,6-pentafluorophenyl 2-pyridin-3-yl-1,3-thiazole-4-carboxylate,perfluorophenyl 2-pyridin-3-yl thiazole-4-carboxylate,2,3,4,5,6-pentakis fluoranyl phenyl 2-pyridin-3-yl-1,3-thiazole-4-carboxylate,2-3-pyridinyl-4-thiazolecarboxylic acid 2,3,4,5,6-pentafluorophenyl ester PubChem CID: 18525705 SMILES: FC1=C(F)C(F)=C(OC(=O)C2=CSC(=N2)C2=CN=CC=C2)C(F)=C1F

PubChem CID 18525705
CAS 906352-58-7
Molecular Weight (g/mol) 372.27
MDL Number MFCD09025821
SMILES FC1=C(F)C(F)=C(OC(=O)C2=CSC(=N2)C2=CN=CC=C2)C(F)=C1F
Synonym pentafluorophenyl 2-pyrid-3-yl-1,3-thiazole-4-carboxylate,pentafluorophenyl 2-pyridin-3-yl-1,3-thiazole-4-carboxylate,2,3,4,5,6-pentafluorophenyl 2-pyridin-3-yl-1,3-thiazole-4-carboxylate,perfluorophenyl 2-pyridin-3-yl thiazole-4-carboxylate,2,3,4,5,6-pentakis fluoranyl phenyl 2-pyridin-3-yl-1,3-thiazole-4-carboxylate,2-3-pyridinyl-4-thiazolecarboxylic acid 2,3,4,5,6-pentafluorophenyl ester
InChI Key LHRLGPDYSCUADI-UHFFFAOYSA-N
Molecular Formula C15H5F5N2O2S