2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid

C32H28N4O4 — CID 158432940

IUPAC2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid
SMILESCc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1.Cc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1
InChIInChI=1S/2C16H14N2O2/c2*1-10-4-3-5-13(8-10)18-11(2)17-14-9-12(16(19)20)6-7-15(14)18/h2*3-9H,1-2H3,(H,19,20)
InChIKeyHBWMYFOYYSCMTI-UHFFFAOYSA-N
MW532.60 g/mol
LogP6.68
Rot. Bonds4

About 2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid

2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid (PubChem CID 158432940) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid
PubChem CID158432940
Molecular FormulaC32H28N4O4
Molecular Weight532.60 g/mol
Exact Mass532.21
IUPAC Name2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid
SMILESCc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1.Cc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1
InChIInChI=1S/2C16H14N2O2/c2*1-10-4-3-5-13(8-10)18-11(2)17-14-9-12(16(19)20)6-7-15(14)18/h2*3-9H,1-2H3,(H,19,20)
InChIKeyHBWMYFOYYSCMTI-UHFFFAOYSA-N
XLogP6.68
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methyl-1-phenylbenzimidazol-5-yl)ethanone
CID 3494565
1-(2,3-dichlorophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43322761
1-(4-chloro-3-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 61470338
N-(2,2-diethoxyethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide
CID 3655846
1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 107638215
1-[4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)piperazin-1-yl]ethanone
CID 34838428
azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 40723608
2-methyl-1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
CID 4535707
N-(3-acetamido-2-methylphenyl)-2-methyl-1-phenylbenzimidazole-5-carboxamide
CID 37067853
N-(3-acetylphenyl)-2-methyl-1-phenylbenzimidazole-5-carboxamide
CID 40723784
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 46651328
1-(2,5-dibromophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 63549022

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid (CID 158432940) is 2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid is Cc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1.Cc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1.
What is the InChIKey of 2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid?
The InChIKey is HBWMYFOYYSCMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14N2O2/c2*1-10-4-3-5-13(8-10)18-11(2)17-14-9-12(16(19)20)6-7-15(14)18/h2*3-9H,1-2H3,(H,19,20).
What are the key properties of 2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid?
2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid has a molecular weight of 532.60 g/mol, XLogP of 6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158432940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).