3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid

C15H12N2O3 — CID 168554913

IUPAC3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C15H12N2O3/c1-20-13-7-6-9(15(18)19)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyJLLKWUKADPERBI-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.94
Rot. Bonds3

About 3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid

3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid (PubChem CID 168554913) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
PubChem CID168554913
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C15H12N2O3/c1-20-13-7-6-9(15(18)19)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyJLLKWUKADPERBI-UHFFFAOYSA-N
XLogP2.94
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370448
2-(1H-benzimidazol-2-yl)terephthalic acid
CID 6395633
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419
2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 70493239
3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 141482753
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 134059402
2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 46984084
2-[2-(3,4-dimethoxyphenyl)phenyl]-1H-benzimidazole
CID 168554009
2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
CID 671086
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-(3,5-dimethoxynaphthalen-2-yl)-1H-benzimidazole
CID 168555188
3-(1H-indol-3-yl)-4-methoxybenzoic acid
CID 82039782

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid (CID 168554913) is 3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid?
The InChIKey is JLLKWUKADPERBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-20-13-7-6-9(15(18)19)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid?
3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid is sourced from PubChem (CID 168554913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).