1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-methoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylate

• ChemBase ID: 179305
• Molecular Formular: C51H46N6O6
• Molecular Mass: 838.94754
• Monoisotopic Mass: 838.34788322
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)OC)C(=O)OC(OC(=O)OC1CCCCC1)C
• Canonical SMILES: COc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(ccc2)C(=O)OC(OC(=O)OC1CCCCC1)C
• InChI: InChI=1S/C51H46N6O6/c1-35(62-50(59)63-41-24-13-6-14-25-41)61-48(58)44-28-17-29-45-46(44)56(49(52-45)60-2)34-36-30-32-37(33-31-36)42-26-15-16-27-43(42)47-53-54-55-57(47)51(38-18-7-3-8-19-38,39-20-9-4-10-21-39)40-22-11-5-12-23-40/h3-5,7-12,15-23,26-33,35,41H,6,13-14,24-25,34H2,1-2H3
• InChIKey: UUYPXHSBAQWYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-methoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylate
• IUPAC Traditional name: 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-methoxy-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylate
• Synonyms: 2-Methoxy-1-[[2'-(N-trityl-2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid 1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl Ester; N-Trityl Candesartan Cilexetil Methoxy Analogue

Database IDs

• CAS Number: 1246818-56-3
• PubChem SID: 164235215
• PubChem CID: 71752860

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 12.455271
• LogD (pH = 7.4): 12.455343
• Log P: 12.455344
• Molar Refractivity: 262.9376 cm^3
• Polarizability: 95.25907 Å^3
• Polar Surface Area: 132.48 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T887190

Precursor to Candesartan Cilexetil Methoxy Analogues