1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid

C17H15ClN2O2 — CID 143827990

IUPAC1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(Cn2c(C)nc3cc(C(=O)O)ccc32)cc1Cl
InChIInChI=1S/C17H15ClN2O2/c1-10-3-4-12(7-14(10)18)9-20-11(2)19-15-8-13(17(21)22)5-6-16(15)20/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyGYRKQYGYDCXFNH-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.05
Rot. Bonds3

About 1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid

1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 143827990) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
PubChem CID143827990
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(Cn2c(C)nc3cc(C(=O)O)ccc32)cc1Cl
InChIInChI=1S/C17H15ClN2O2/c1-10-3-4-12(7-14(10)18)9-20-11(2)19-15-8-13(17(21)22)5-6-16(15)20/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyGYRKQYGYDCXFNH-UHFFFAOYSA-N
XLogP4.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 171845664
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106376021
2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid
CID 43244294
2-methyl-3-(naphthalen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 18681123
[4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid
CID 155205659
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid
CID 83967706
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 62118686
2-methyl-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 79361798

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid (CID 143827990) is 1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid is Cc1ccc(Cn2c(C)nc3cc(C(=O)O)ccc32)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is GYRKQYGYDCXFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-10-3-4-12(7-14(10)18)9-20-11(2)19-15-8-13(17(21)22)5-6-16(15)20/h3-8H,9H2,1-2H3,(H,21,22).
What are the key properties of 1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 314.77 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 143827990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).