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

• ChemBase ID: 123899
• Molecular Formular: C12H10Cl2N2O2
• Molecular Mass: 285.126
• Monoisotopic Mass: 284.01193293
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C12H10Cl2N2O2/c1-18-9-4-2-8(3-5-9)10(17)6-16-7-15-11(13)12(16)14/h2-5,7H,6H2,1H3
• InChIKey: LIMMECBULWVMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218252
• PubChem CID: 49651914

CALCULATED PROPERTIES

• Acid pKa: 15.206093
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2948575
• LogD (pH = 7.4): 2.2962623
• Log P: 2.2962801
• Molar Refractivity: 70.9464 cm^3
• Polarizability: 26.945772 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true