6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid

C28H22N2O3 — CID 58073748

IUPAC6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5ccccc5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H22N2O3/c1-18-15-24(28(31)32)26-25(16-18)29-27(30-26)22-9-7-20(8-10-22)21-11-13-23(14-12-21)33-17-19-5-3-2-4-6-19/h2-16H,17H2,1H3,(H,29,30)(H,31,32)
InChIKeyCPACYXFOZWHRQZ-UHFFFAOYSA-N
MW434.50 g/mol
LogP6.48
Rot. Bonds6

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

6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073748) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID58073748
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5ccccc5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H22N2O3/c1-18-15-24(28(31)32)26-25(16-18)29-27(30-26)22-9-7-20(8-10-22)21-11-13-23(14-12-21)33-17-19-5-3-2-4-6-19/h2-16H,17H2,1H3,(H,29,30)(H,31,32)
InChIKeyCPACYXFOZWHRQZ-UHFFFAOYSA-N
XLogP6.48
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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)-5-(3-acetylphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135530568
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 46
CID 146525317
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 6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid (CID 58073748) is 6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5ccccc5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is CPACYXFOZWHRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-18-15-24(28(31)32)26-25(16-18)29-27(30-26)22-9-7-20(8-10-22)21-11-13-23(14-12-21)33-17-19-5-3-2-4-6-19/h2-16H,17H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 434.50 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).