2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid

C28H22N2O3 — CID 146580981

IUPAC2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4cccc(OCc5ccccc5)c4)cc3)cc2[nH]1
InChIInChI=1S/C28H22N2O3/c1-18-29-26-16-23(15-25(28(31)32)27(26)30-18)21-12-10-20(11-13-21)22-8-5-9-24(14-22)33-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,29,30)(H,31,32)
InChIKeyIVEULZLNVXZUOM-UHFFFAOYSA-N
MW434.50 g/mol
LogP6.48
Rot. Bonds6

About 2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid

2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 146580981) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID146580981
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4cccc(OCc5ccccc5)c4)cc3)cc2[nH]1
InChIInChI=1S/C28H22N2O3/c1-18-29-26-16-23(15-25(28(31)32)27(26)30-18)21-12-10-20(11-13-21)22-8-5-9-24(14-22)33-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,29,30)(H,31,32)
InChIKeyIVEULZLNVXZUOM-UHFFFAOYSA-N
XLogP6.48
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid (CID 146580981) is 2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4cccc(OCc5ccccc5)c4)cc3)cc2[nH]1.
What is the InChIKey of 2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is IVEULZLNVXZUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-18-29-26-16-23(15-25(28(31)32)27(26)30-18)21-12-10-20(11-13-21)22-8-5-9-24(14-22)33-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 434.50 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 146580981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).