ethyl 4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine-1-carboxylate

• ChemBase ID: 798350
• Molecular Formular: C27H30Cl2N4O5
• Molecular Mass: 561.4569
• Monoisotopic Mass: 560.15932544
• SMILES: C1CN(CCN1C(=O)OCC)c1ccc(cc1)OCC1OC(OC1)(Cn1cncc1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccc(cc1)OCC1COC(O1)(Cn1cncc1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C27H30Cl2N4O5/c1-2-35-26(34)33-13-11-32(12-14-33)21-4-6-22(7-5-21)36-16-23-17-37-27(38-23,18-31-10-9-30-19-31)24-8-3-20(28)15-25(24)29/h3-10,15,19,23H,2,11-14,16-18H2,1H3
• InChIKey: VEVFSWCSRVJBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(4-{[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine-1-carboxylate
• Synonyms: cis-4-{4-(2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-methyl)-1,3-dioxolane-4-methoxy)phenyl}piperazinecarboxylic acid ethyl ester

Database IDs

• CAS Number: 67914-69-6

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.6281576
• LogD (pH = 7.4): 5.1046224
• Log P: 5.167697
• Molar Refractivity: 144.4394 cm^3
• Polarizability: 55.824696 Å^3
• Polar Surface Area: 78.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%