2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

C30H25N3O4 — CID 122182180

IUPAC2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCC(=O)Nc1cccc(COc2ccc(-c3ccc(-c4nc5c(C(=O)O)cc(C)cc5[nH]4)cc3)cc2)c1
InChIInChI=1S/C30H25N3O4/c1-18-14-26(30(35)36)28-27(15-18)32-29(33-28)23-8-6-21(7-9-23)22-10-12-25(13-11-22)37-17-20-4-3-5-24(16-20)31-19(2)34/h3-16H,17H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyFTDUFUQSAFTQOL-UHFFFAOYSA-N
MW491.55 g/mol
LogP6.44
Rot. Bonds7

About 2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 122182180) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID122182180
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCC(=O)Nc1cccc(COc2ccc(-c3ccc(-c4nc5c(C(=O)O)cc(C)cc5[nH]4)cc3)cc2)c1
InChIInChI=1S/C30H25N3O4/c1-18-14-26(30(35)36)28-27(15-18)32-29(33-28)23-8-6-21(7-9-23)22-10-12-25(13-11-22)37-17-20-4-3-5-24(16-20)31-19(2)34/h3-16H,17H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyFTDUFUQSAFTQOL-UHFFFAOYSA-N
XLogP6.44
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(3-carbamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135532896
3-({[4-({2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazol-6-yl}oxy)phenyl]carbamoyl}amino)benzoic acid
CID 10276395
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450117
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid
CID 135559116
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135559122
2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 46940004
US11028054, Example 52
CID 135313448
US11028054, Example 25
CID 146525397
2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide
CID 11257801
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(4-methoxyphenyl)phenyl]butanedioic acid
CID 135559129
Phenprocoumon, Benzimid-CH2NHCO deriv.
CID 54689035
(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid
CID 447498

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (CID 122182180) is 2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is CC(=O)Nc1cccc(COc2ccc(-c3ccc(-c4nc5c(C(=O)O)cc(C)cc5[nH]4)cc3)cc2)c1.
What is the InChIKey of 2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is FTDUFUQSAFTQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-18-14-26(30(35)36)28-27(15-18)32-29(33-28)23-8-6-21(7-9-23)22-10-12-25(13-11-22)37-17-20-4-3-5-24(16-20)31-19(2)34/h3-16H,17H2,1-2H3,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 491.55 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 122182180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).