4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid

C16H14N2O3 — CID 171064454

IUPAC4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid
SMILESCc1nc2ccc(-c3cc(C(=O)O)ccc3CO)cc2[nH]1
InChIInChI=1S/C16H14N2O3/c1-9-17-14-5-4-10(7-15(14)18-9)13-6-11(16(20)21)2-3-12(13)8-19/h2-7,19H,8H2,1H3,(H,17,18)(H,20,21)
InChIKeyBEBUZQOFQXGHEF-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.73
Rot. Bonds3

About 4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid

4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid (PubChem CID 171064454) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid
PubChem CID171064454
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid
SMILESCc1nc2ccc(-c3cc(C(=O)O)ccc3CO)cc2[nH]1
InChIInChI=1S/C16H14N2O3/c1-9-17-14-5-4-10(7-15(14)18-9)13-6-11(16(20)21)2-3-12(13)8-19/h2-7,19H,8H2,1H3,(H,17,18)(H,20,21)
InChIKeyBEBUZQOFQXGHEF-UHFFFAOYSA-N
XLogP2.73
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
2-methyl-6-naphthalen-1-yl-1H-benzimidazole
CID 46951477
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
CID 65347579
2-[5-(2-methyl-3H-benzimidazol-5-yl)-1H-imidazol-2-yl]acetic acid
CID 116878629
3-fluoro-4-hydroxy-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide
CID 171064473
3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid
CID 90022097
2-methyl-6-(4-phenylphenyl)-1H-benzimidazole
CID 175938016
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
2-amino-2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 116915401
1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 39104462

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid?
The IUPAC name of 4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid (CID 171064454) is 4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid.
What is the SMILES notation for 4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid?
The canonical SMILES for 4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid is Cc1nc2ccc(-c3cc(C(=O)O)ccc3CO)cc2[nH]1.
What is the InChIKey of 4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid?
The InChIKey is BEBUZQOFQXGHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-9-17-14-5-4-10(7-15(14)18-9)13-6-11(16(20)21)2-3-12(13)8-19/h2-7,19H,8H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid?
4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid is sourced from PubChem (CID 171064454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).