1-(4-{3-[4-(4-acetylpiperazin-1-yl)phenoxy]-4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 159113
• Molecular Formular: C38H42Cl2N6O6
• Molecular Mass: 749.68268
• Monoisotopic Mass: 748.25428845
• SMILES: C1N(CCN(C1)c1ccc(c(c1)Oc1ccc(cc1)N1CCN(CC1)C(=O)C)OCC1COC(O1)(c1ccc(cc1Cl)Cl)Cn1cncc1)C(=O)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1(OCC(O1)COc1ccc(cc1Oc1ccc(cc1)N1CCN(CC1)C(=O)C)N1CCN(CC1)C(=O)C)Cn1cncc1
• InChI: InChI=1S/C38H42Cl2N6O6/c1-27(47)43-13-17-45(18-14-43)30-4-7-32(8-5-30)51-37-22-31(46-19-15-44(16-20-46)28(2)48)6-10-36(37)49-23-33-24-50-38(52-33,25-42-12-11-41-26-42)34-9-3-29(39)21-35(34)40/h3-12,21-22,26,33H,13-20,23-25H2,1-2H3
• InChIKey: VMDQNVDMNGLNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[4-(4-acetylpiperazin-1-yl)phenoxy]-4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{3-[4-(4-acetylpiperazin-1-yl)phenoxy]-4-{[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl}piperazin-1-yl)ethanone
• Synonyms: 1-(4-{3-[4-(4-Acetylpiperazin-1-yl)phenoxy]-4-[2-(2,4-dichlorophenyl)-2-imidazol-1-ylmethyl[1,3]dioxolan-4-ylmethyl]phenyl}piperazin-1-yl)ethanone; N-Acetylpiperazine-N'-(4-phenol) Ketoconazole

Database IDs

• CAS Number: 1346598-39-7
• PubChem SID: 162253248
• PubChem CID: 71312808

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.3424463
• LogD (pH = 7.4): 4.8109713
• Log P: 4.873943
• Molar Refractivity: 199.0579 cm^3
• Polarizability: 76.26785 Å^3
• Polar Surface Area: 101.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A187500

Ketoconazole (K186000) impurity.