1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid

C24H22N2O3 — CID 46310985

IUPAC1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid
SMILESCc1ccc(OCc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H22N2O3/c1-16-8-11-22(17(2)12-16)29-15-23-25-20-13-19(24(27)28)9-10-21(20)26(23)14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,27,28)
InChIKeyMLJHAARWNQJLKX-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.98
Rot. Bonds6

About 1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid

1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid (PubChem CID 46310985) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid
PubChem CID46310985
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid
SMILESCc1ccc(OCc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H22N2O3/c1-16-8-11-22(17(2)12-16)29-15-23-25-20-13-19(24(27)28)9-10-21(20)26(23)14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,27,28)
InChIKeyMLJHAARWNQJLKX-UHFFFAOYSA-N
XLogP4.98
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid (CID 46310985) is 1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid is Cc1ccc(OCc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2)c(C)c1.
What is the InChIKey of 1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is MLJHAARWNQJLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-16-8-11-22(17(2)12-16)29-15-23-25-20-13-19(24(27)28)9-10-21(20)26(23)14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,27,28).
What are the key properties of 1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid?
1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 46310985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).