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

• ChemBase ID: 84060
• Molecular Formular: C15H9Cl3O2
• Molecular Mass: 327.58976
• Monoisotopic Mass: 325.96681257
• SMILES: O=C(c1c(cccc1)Cl)/C=C/c1cc(cc(c1O)Cl)Cl
• Canonical SMILES: Clc1cc(/C=C/C(=O)c2ccccc2Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C15H9Cl3O2/c16-10-7-9(15(20)13(18)8-10)5-6-14(19)11-3-1-2-4-12(11)17/h1-8,20H
• InChIKey: NGJNCPUDHJBUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124121
• PubChem SID: 162071176
• PubChem CID: 5709433

CALCULATED PROPERTIES

• Acid pKa: 6.833761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3793564
• LogD (pH = 7.4): 4.7399373
• Log P: 5.398894
• Molar Refractivity: 83.2723 cm^3
• Polarizability: 31.6115 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false