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

• ChemBase ID: 166586
• Molecular Formular: C32H28N4O2
• Molecular Mass: 500.59032
• Monoisotopic Mass: 500.22122616
• SMILES: c1cccc2c1nc([nH]2)c1cc2c(c(c1)C)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)O)CCC
• Canonical SMILES: CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C32H28N4O2/c1-3-8-29-35-30-20(2)17-23(31-33-26-11-6-7-12-27(26)34-31)18-28(30)36(29)19-21-13-15-22(16-14-21)24-9-4-5-10-25(24)32(37)38/h4-7,9-18H,3,8,19H2,1-2H3,(H,33,34)(H,37,38)
• InChIKey: VRBXIPRPTFMJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[6-(1H-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid
• IUPAC Traditional name: 2-(4-{[6-(1H-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid
• Synonyms: 4'-[(4'-Methyl-2'-propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl][1,1'-biphenyl]-2-carboxylic Acid; N-Desmethyl Telmisartan

Database IDs

• CAS Number: 144701-81-5
• PubChem SID: 162260719
• PubChem CID: 15870912

CALCULATED PROPERTIES

• Acid pKa: 3.6541593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.853415
• LogD (pH = 7.4): 4.8115273
• Log P: 5.7612615
• Molar Refractivity: 159.5921 cm^3
• Polarizability: 61.24801 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D294250

N-Desmethyl impurity of Temisartan (D294250).