methyl 1-{[4-(2-cyanophenyl)phenyl]methyl}-2-(2H5)ethoxy-1H-1,3-benzodiazole-7-carboxylate

• ChemBase ID: 165231
• Molecular Formular: C25H21N3O3
• Molecular Mass: 411.45254
• Monoisotopic Mass: 411.15829155
• SMILES: c1cc(c2c(c1)nc(n2Cc1ccc(cc1)c1c(cccc1)C#N)OCC)C(=O)OC
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1C#N)c(ccc2)C(=O)OC
• InChI: InChI=1S/C25H21N3O3/c1-3-31-25-27-22-10-6-9-21(24(29)30-2)23(22)28(25)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3
• InChIKey: KSXLHOFDCDKQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[4-(2-cyanophenyl)phenyl]methyl}-2-(^2H₅)ethoxy-1H-1,3-benzodiazole-7-carboxylate
• IUPAC Traditional name: methyl 3-{[4-(2-cyanophenyl)phenyl]methyl}-2-(^2H₅)ethoxy-1,3-benzodiazole-4-carboxylate
• Synonyms: 3-[(2'-Cyanobiphenyl-4-yl)methyl]-2-ethoxy-d5-3H-benzimidazole-4-carboxylic Acid Methyl Ester; Methyl 1-[(2'-Cyanobiphenyl-4-yl)methyl]-2-ethoxybenzimidazole-7-carboxylate-d5; 1-[(2'-Cyano-1,1'-biphenyl-4-yl)methyl]-2-ethoxy-d5-7-benzimidazolecarboxylic Acid Methyl Ester

Database IDs

• PubChem SID: 162259364
• PubChem CID: 71315092

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.597763
• LogD (pH = 7.4): 5.5978374
• Log P: 5.5978384
• Molar Refractivity: 118.046 cm^3
• Polarizability: 47.614437 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C988332

Intermediate in the synthesis of angiotensin II receptor antagonist.

REFERENCES

• Kohara, Y. et al.; J. Med. Chem. 39, 5228 (1996)