ethyl 1-{[4-(2-cyanophenyl)phenyl]methyl}-2-ethoxy-1H-1,3-benzodiazole-7-carboxylate

• ChemBase ID: 67302
• Molecular Formular: C26H23N3O3
• Molecular Mass: 425.47912
• Monoisotopic Mass: 425.17394161
• SMILES: c1(nc2c(n1Cc1ccc(cc1)c1c(cccc1)C#N)c(ccc2)C(=O)OCC)OCC
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1C#N)c(ccc2)C(=O)OCC
• InChI: InChI=1S/C26H23N3O3/c1-3-31-25(30)22-10-7-11-23-24(22)29(26(28-23)32-4-2)17-18-12-14-19(15-13-18)21-9-6-5-8-20(21)16-27/h5-15H,3-4,17H2,1-2H3
• InChIKey: GYTTUVXCCHRIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[4-(2-cyanophenyl)phenyl]methyl}-2-ethoxy-1H-1,3-benzodiazole-7-carboxylate
• IUPAC Traditional name: ethyl 3-{[4-(2-cyanophenyl)phenyl]methyl}-2-ethoxy-1,3-benzodiazole-4-carboxylate
• Synonyms: Ethyl 1-((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate; Ethyl 2-ethoxy-1-[[(2'-cyanobiphenyl-4-yl)methyl]benzimidazole]-7-carboxylate; ethyl 2-ethoxy-1-((2'-cyanobiphenyl-4-yl)methyl)-1h-benzimidazole-7-carboxylate

Database IDs

• CAS Number: 139481-41-7
• MDL Number: MFCD09030636
• PubChem SID: 162033038
• PubChem CID: 15434963

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.9545717
• LogD (pH = 7.4): 5.9546456
• Log P: 5.954646
• Molar Refractivity: 122.7946 cm^3
• Polarizability: 49.460358 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%