2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

C25H22N2O5 — CID 135742044

IUPAC2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H22N2O5/c1-3-32-25-26-21-10-6-9-20(24(30)31-2)22(21)27(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23(28)29/h4-14H,3,15H2,1-2H3,(H,28,29)
InChIKeyGDLRDIRLOKCOSZ-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.64
Rot. Bonds7

About 2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 135742044) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID135742044
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H22N2O5/c1-3-32-25-26-21-10-6-9-20(24(30)31-2)22(21)27(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23(28)29/h4-14H,3,15H2,1-2H3,(H,28,29)
InChIKeyGDLRDIRLOKCOSZ-UHFFFAOYSA-N
XLogP4.64
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-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

Related Compounds

methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 138743591
1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone
CID 146619235
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
prop-2-enyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69409519
2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid
CID 19378981
3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 138744024
ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid
CID 170907724
ethane;2-ethoxy-3-ethylbenzimidazole-4-carboxylic acid
CID 143625160
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
CID 22596778
benzyl 2-amino-3-methylbutanoate;2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 71502731

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 135742044) is 2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is GDLRDIRLOKCOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-3-32-25-26-21-10-6-9-20(24(30)31-2)22(21)27(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23(28)29/h4-14H,3,15H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 430.46 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 135742044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).