(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(prop-1-en-2-yl)-2-propyl-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylate

• ChemBase ID: 165675
• Molecular Formular: C29H28N6O5
• Molecular Mass: 540.56982
• Monoisotopic Mass: 540.21211803
• SMILES: c1(ccccc1c1n[nH]nn1)c1ccc(cc1)Cn1c(nc(c1C(=O)OCc1oc(=O)oc1C)C(=C)C)CCC
• Canonical SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)OCc1oc(=O)oc1C)C(=C)C
• InChI: InChI=1S/C29H28N6O5/c1-5-8-24-30-25(17(2)3)26(28(36)38-16-23-18(4)39-29(37)40-23)35(24)15-19-11-13-20(14-12-19)21-9-6-7-10-22(21)27-31-33-34-32-27/h6-7,9-14H,2,5,8,15-16H2,1,3-4H3,(H,31,32,33,34)
• InChIKey: PSFJJUXSEHXDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(prop-1-en-2-yl)-2-propyl-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylate
• IUPAC Traditional name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(prop-1-en-2-yl)-2-propyl-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazole-4-carboxylate
• Synonyms: 4-(1-Methylethenyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl Ester; Dehydro Olmesartan Medoxomil

Database IDs

• CAS Number: 879562-26-2
• PubChem SID: 162259808
• PubChem CID: 44193132

CALCULATED PROPERTIES

• Acid pKa: 7.3997626
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.894018
• LogD (pH = 7.4): 6.6258063
• Log P: 6.915041
• Molar Refractivity: 161.5538 cm^3
• Polarizability: 57.86519 Å^3
• Polar Surface Area: 134.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D229965

An intermediate used in the process for purifying Olmesartan Medoxomil.

REFERENCES

• Yanagisawa, H., et al.: J. Med. Chem., 39, 323 (1996)