ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate

C27H25N3O3 — CID 145411062

IUPACethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(OCC)n(CCc3ccc(-c4ccccc4C#N)cc3)c12
InChIInChI=1S/C27H25N3O3/c1-3-32-26(31)23-10-7-11-24-25(23)30(27(29-24)33-4-2)17-16-19-12-14-20(15-13-19)22-9-6-5-8-21(22)18-28/h5-15H,3-4,16-17H2,1-2H3
InChIKeyQWINEBYZKAZGRD-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.39
Rot. Bonds8

About ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate

ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate (PubChem CID 145411062) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate
PubChem CID145411062
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Nameethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(OCC)n(CCc3ccc(-c4ccccc4C#N)cc3)c12
InChIInChI=1S/C27H25N3O3/c1-3-32-26(31)23-10-7-11-24-25(23)30(27(29-24)33-4-2)17-16-19-12-14-20(15-13-19)22-9-6-5-8-21(22)18-28/h5-15H,3-4,16-17H2,1-2H3
InChIKeyQWINEBYZKAZGRD-UHFFFAOYSA-N
XLogP5.39
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate 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

ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
CID 22596778
ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654664
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate
CID 67792921
ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate
CID 19792126
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54257699
1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone
CID 146619235
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid
CID 170907724
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate (CID 145411062) is ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate is CCOC(=O)c1cccc2nc(OCC)n(CCc3ccc(-c4ccccc4C#N)cc3)c12.
What is the InChIKey of ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate?
The InChIKey is QWINEBYZKAZGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-3-32-26(31)23-10-7-11-24-25(23)30(27(29-24)33-4-2)17-16-19-12-14-20(15-13-19)22-9-6-5-8-21(22)18-28/h5-15H,3-4,16-17H2,1-2H3.
What are the key properties of ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate?
ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate is sourced from PubChem (CID 145411062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).