4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 172003
• Molecular Formular: C44H41Cl4N11O6
• Molecular Mass: 961.67844
• Monoisotopic Mass: 959.19953881
• SMILES: c1(ccc(cc1Cl)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cnn(c1=O)C[C@@H]1O[C@](OC1)(c1c(cc(cc1)Cl)Cl)Cn1cncn1)Cn1cncn1
• Canonical SMILES: Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cnn(c1=O)C[C@H]1CO[C@](O1)(Cn1cncn1)c1ccc(cc1Cl)Cl)Cn1cncn1
• InChI: InChI=1S/C44H41Cl4N11O6/c45-30-1-11-38(40(47)17-30)43(23-56-27-49-25-51-56)62-21-36(64-43)19-59-42(60)58(29-53-59)34-5-3-32(4-6-34)54-13-15-55(16-14-54)33-7-9-35(10-8-33)61-20-37-22-63-44(65-37,24-57-28-50-26-52-57)39-12-2-31(46)18-41(39)48/h1-12,17-18,25-29,36-37H,13-16,19-24H2/t36-,37-,43-,44-/m0/s1
• InChIKey: FSMBVBRTLIXRFI-DFJZHWIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}-1,2,4-triazol-3-one
• Synonyms: Itraconazole Didioxolonyl Impurity

Database IDs

• PubChem SID: 164227913
• PubChem CID: 71749647

CALCULATED PROPERTIES

• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 8.83413
• LogD (pH = 7.4): 8.84542
• Log P: 8.845566
• Molar Refractivity: 267.7307 cm^3
• Polarizability: 93.027626 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I937515

Itraconazole (I937500) impurity.