2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid

C31H27N3O4 — CID 90668165

IUPAC2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCOc1nc2cccc(C(=O)NCc3ccccc3)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H27N3O4/c1-2-38-31-33-27-14-8-13-26(29(35)32-19-21-9-4-3-5-10-21)28(27)34(31)20-22-15-17-23(18-16-22)24-11-6-7-12-25(24)30(36)37/h3-18H,2,19-20H2,1H3,(H,32,35)(H,36,37)
InChIKeyZXKUXXASSVYJER-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.78
Rot. Bonds9

About 2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 90668165) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID90668165
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Name2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCOc1nc2cccc(C(=O)NCc3ccccc3)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H27N3O4/c1-2-38-31-33-27-14-8-13-26(29(35)32-19-21-9-4-3-5-10-21)28(27)34(31)20-22-15-17-23(18-16-22)24-11-6-7-12-25(24)30(36)37/h3-18H,2,19-20H2,1H3,(H,32,35)(H,36,37)
InChIKeyZXKUXXASSVYJER-UHFFFAOYSA-N
XLogP5.78
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 90668165) is 2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCOc1nc2cccc(C(=O)NCc3ccccc3)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ZXKUXXASSVYJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-2-38-31-33-27-14-8-13-26(29(35)32-19-21-9-4-3-5-10-21)28(27)34(31)20-22-15-17-23(18-16-22)24-11-6-7-12-25(24)30(36)37/h3-18H,2,19-20H2,1H3,(H,32,35)(H,36,37).
What are the key properties of 2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 505.57 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-(benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 90668165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).