1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

• ChemBase ID: 5344
• Molecular Formular: C18H15Cl3N2O
• Molecular Mass: 381.6835
• Monoisotopic Mass: 380.02499615
• SMILES: c1(ccc(cc1)Cl)CO[C@H](Cn1ccnc1)c1c(Cl)cc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1
• InChI: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1
• InChIKey: LEZWWPYKPKIXLL-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
• IUPAC Traditional name: 1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
• Synonyms: 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE

Database IDs

• PubChem SID: 160968773; 99444176
• PubChem CID: 12773795

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8221188
• LogD (pH = 7.4): 5.286615
• Log P: 5.3523235
• Molar Refractivity: 98.2628 cm^3
• Polarizability: 38.087494 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.67
• LOG S: -5.41
• Solubility (Water): 1.48e-03 g/l

DETAILS

DrugBank - DB07705

Drug information: experimental