1-(4-chlorophenyl)-2-(4,5-dichloro-1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 82407
• Molecular Formular: C11H7Cl3N2O
• Molecular Mass: 289.54508
• Monoisotopic Mass: 287.96239589
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H7Cl3N2O/c12-8-3-1-7(2-4-8)9(17)5-16-6-15-10(13)11(16)14/h1-4,6H,5H2
• InChIKey: LROYROUOQBZPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-(4,5-dichloro-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-(4,5-dichloroimidazol-1-yl)ethanone
• Synonyms: 1-(4-chlorophenyl)-2-(4,5-dichloro-1H-imidazol-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD02089748
• PubChem SID: 162069526
• PubChem CID: 2778501

CALCULATED PROPERTIES

• Acid pKa: 14.983543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0565734
• LogD (pH = 7.4): 3.0579782
• Log P: 3.057996
• Molar Refractivity: 69.288 cm^3
• Polarizability: 26.334291 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true