methyl 2-(4-{[7-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoate

• ChemBase ID: 166567
• Molecular Formular: C34H32N4O2
• Molecular Mass: 528.64348
• Monoisotopic Mass: 528.25252628
• SMILES: c1cccc2c1nc(n2C)c1c(c2c(cc1)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)OC)CCC)C
• Canonical SMILES: CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)OC)c(C)c(cc2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C34H32N4O2/c1-5-10-31-35-29-20-19-25(33-36-28-13-8-9-14-30(28)37(33)3)22(2)32(29)38(31)21-23-15-17-24(18-16-23)26-11-6-7-12-27(26)34(39)40-4/h6-9,11-20H,5,10,21H2,1-4H3
• InChIKey: WJRRPROEHFGSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[7-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoate
• IUPAC Traditional name: methyl 2-(4-{[7-methyl-6-(1-methyl-1,3-benzodiazol-2-yl)-2-propyl-1,3-benzodiazol-1-yl]methyl}phenyl)benzoate
• Synonyms: 4'-[(1,7'-Dimethyl-2'-propyl[2,5'-bi-1H-benzimidazol]-1'-yl)methyl][1,1'-biphenyl]-2-carboxylic Acid Methyl Ester; Telmisartan EP Impurity B Methyl Ester; 4'-Desmethyl-7'-methyl Telmisartan Methyl Ester

Database IDs

• CAS Number: 1338830-37-7
• PubChem SID: 162260700
• PubChem CID: 56604955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.2391667
• LogD (pH = 7.4): 8.130898
• Log P: 8.17465
• Molar Refractivity: 169.2579 cm^3
• Polarizability: 65.12627 Å^3
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D293050

4’-Desmethyl-7’-methyl Telmisartan Methyl Ester is the ester analogue of an impurity of Telmisartan (T017000), an angiotensin II receptor antagonist.