1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 84058
• Molecular Formular: C15H9Cl3O2
• Molecular Mass: 327.58976
• Monoisotopic Mass: 325.96681257
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/c1cc(cc(c1O)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C15H9Cl3O2/c16-11-4-1-9(2-5-11)14(19)6-3-10-7-12(17)8-13(18)15(10)20/h1-8,20H
• InChIKey: OKNNLFRSPKBEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD01566694
• PubChem SID: 162071174
• PubChem CID: 5709431

CALCULATED PROPERTIES

• Acid pKa: 6.834028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3793683
• LogD (pH = 7.4): 4.7401395
• Log P: 5.398894
• Molar Refractivity: 83.2723 cm^3
• Polarizability: 31.599228 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false