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

C21H16N2O3 — CID 146525333

IUPAC6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccc(O)cc4)cc3)cc2[nH]1
InChIInChI=1S/C21H16N2O3/c1-12-22-19-11-16(10-18(21(25)26)20(19)23-12)15-4-2-13(3-5-15)14-6-8-17(24)9-7-14/h2-11,24H,1H3,(H,22,23)(H,25,26)
InChIKeyKLPDTBKKVUVTMZ-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.61
Rot. Bonds3

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

6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 146525333) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID146525333
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccc(O)cc4)cc3)cc2[nH]1
InChIInChI=1S/C21H16N2O3/c1-12-22-19-11-16(10-18(21(25)26)20(19)23-12)15-4-2-13(3-5-15)14-6-8-17(24)9-7-14/h2-11,24H,1H3,(H,22,23)(H,25,26)
InChIKeyKLPDTBKKVUVTMZ-UHFFFAOYSA-N
XLogP4.61
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide
CID 135546482
2-[3-(5-carbamimidoyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-5-{5-[(carbamoylamino)methyl]-2-hydroxyphenyl}-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135450157
2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(3-carbamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135532896
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
CID 135430716
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid
CID 135430914
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450094
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid
CID 135453491
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid
CID 135453508
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid
CID 135453509
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid
CID 135453511
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid
CID 135530536
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135530560

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (CID 146525333) is 6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccc(O)cc4)cc3)cc2[nH]1.
What is the InChIKey of 6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is KLPDTBKKVUVTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-12-22-19-11-16(10-18(21(25)26)20(19)23-12)15-4-2-13(3-5-15)14-6-8-17(24)9-7-14/h2-11,24H,1H3,(H,22,23)(H,25,26).
What are the key properties of 6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 4.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-hydroxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 146525333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).