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

C17H15ClN2O3 — CID 171845664

IUPAC1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCOc1cc(Cl)cc(Cn2c(C)nc3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C17H15ClN2O3/c1-10-19-15-7-12(17(21)22)3-4-16(15)20(10)9-11-5-13(18)8-14(6-11)23-2/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyPYVFJCJLKLOFLQ-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.75
Rot. Bonds4

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

1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 171845664) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
PubChem CID171845664
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCOc1cc(Cl)cc(Cn2c(C)nc3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C17H15ClN2O3/c1-10-19-15-7-12(17(21)22)3-4-16(15)20(10)9-11-5-13(18)8-14(6-11)23-2/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyPYVFJCJLKLOFLQ-UHFFFAOYSA-N
XLogP3.75
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid (CID 171845664) is 1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid is COc1cc(Cl)cc(Cn2c(C)nc3cc(C(=O)O)ccc32)c1.
What is the InChIKey of 1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is PYVFJCJLKLOFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-10-19-15-7-12(17(21)22)3-4-16(15)20(10)9-11-5-13(18)8-14(6-11)23-2/h3-8H,9H2,1-2H3,(H,21,22).
What are the key properties of 1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 330.77 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 171845664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).