6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid

C21H16N2O3 — CID 46947188

IUPAC6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C21H16N2O3/c1-13-11-17(21(24)25)19-18(12-13)22-20(23-19)14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyCDAODQSXHRPVQM-UHFFFAOYSA-N
MW344.37 g/mol
LogP5.03
Rot. Bonds4

About 6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid

6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 46947188) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID46947188
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C21H16N2O3/c1-13-11-17(21(24)25)19-18(12-13)22-20(23-19)14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyCDAODQSXHRPVQM-UHFFFAOYSA-N
XLogP5.03
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.37
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid (CID 46947188) is 6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is CDAODQSXHRPVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-13-11-17(21(24)25)19-18(12-13)22-20(23-19)14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-12H,1H3,(H,22,23)(H,24,25).
What are the key properties of 6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid?
6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 46947188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).