3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid

C16H14N2O3 — CID 82769947

IUPAC3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccccc1Cn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H14N2O3/c1-21-15-5-3-2-4-12(15)9-18-10-17-13-7-6-11(16(19)20)8-14(13)18/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyCBDLMEZZYVEOMM-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.79
Rot. Bonds4

About 3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid

3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 82769947) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
PubChem CID82769947
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccccc1Cn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H14N2O3/c1-21-15-5-3-2-4-12(15)9-18-10-17-13-7-6-11(16(19)20)8-14(13)18/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyCBDLMEZZYVEOMM-UHFFFAOYSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 18680874
3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 23365898
4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
CID 94723431
4-[(6-methoxybenzimidazol-1-yl)methyl]benzoic acid
CID 100986935
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
3-[(4-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 59172196
3-(furan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82790758
[1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone
CID 136554130
3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid
CID 82790317
methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate
CID 14763096
N-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]pyrrolidin-3-yl]acetamide
CID 167917392

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid (CID 82769947) is 3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid is COc1ccccc1Cn1cnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is CBDLMEZZYVEOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-15-5-3-2-4-12(15)9-18-10-17-13-7-6-11(16(19)20)8-14(13)18/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of 3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid?
3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82769947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).