2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid

C30H25N3O5 — CID 174231899

IUPAC2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1cc(CNC(=O)c2ccc3c(c2)ncn3Cc2ccc(-c3ccccc3C(=O)O)cc2)ccc1O
InChIInChI=1S/C30H25N3O5/c1-38-28-14-20(8-13-27(28)34)16-31-29(35)22-11-12-26-25(15-22)32-18-33(26)17-19-6-9-21(10-7-19)23-4-2-3-5-24(23)30(36)37/h2-15,18,34H,16-17H2,1H3,(H,31,35)(H,36,37)
InChIKeyQSNVVKZEQGDRRW-UHFFFAOYSA-N
MW507.55 g/mol
LogP5.09
Rot. Bonds8

About 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 174231899) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID174231899
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1cc(CNC(=O)c2ccc3c(c2)ncn3Cc2ccc(-c3ccccc3C(=O)O)cc2)ccc1O
InChIInChI=1S/C30H25N3O5/c1-38-28-14-20(8-13-27(28)34)16-31-29(35)22-11-12-26-25(15-22)32-18-33(26)17-19-6-9-21(10-7-19)23-4-2-3-5-24(23)30(36)37/h2-15,18,34H,16-17H2,1H3,(H,31,35)(H,36,37)
InChIKeyQSNVVKZEQGDRRW-UHFFFAOYSA-N
XLogP5.09
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71572066
2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71572170
2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71573438
methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 159585752
tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 118072732
2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid
CID 171467854
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085114
4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
CID 94723431
2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid
CID 171467853
N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)benzamide
CID 74233285
4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid
CID 118894053
2-[4-[[2,3-dimethyl-5-[(3-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-phenylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158881479

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 174231899) is 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid is COc1cc(CNC(=O)c2ccc3c(c2)ncn3Cc2ccc(-c3ccccc3C(=O)O)cc2)ccc1O.
What is the InChIKey of 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is QSNVVKZEQGDRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-38-28-14-20(8-13-27(28)34)16-31-29(35)22-11-12-26-25(15-22)32-18-33(26)17-19-6-9-21(10-7-19)23-4-2-3-5-24(23)30(36)37/h2-15,18,34H,16-17H2,1H3,(H,31,35)(H,36,37).
What are the key properties of 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 507.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 174231899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).