1-(4-chloro-3-methylphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one

• ChemBase ID: 78893
• Molecular Formular: C16H11Cl3O
• Molecular Mass: 325.61694
• Monoisotopic Mass: 323.98754801
• SMILES: O=C(c1ccc(c(c1)C)Cl)/C=C/c1c(cccc1Cl)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)C)Cl)/C=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H11Cl3O/c1-10-9-11(5-7-13(10)17)16(20)8-6-12-14(18)3-2-4-15(12)19/h2-9H,1H3
• InChIKey: MKRFMIVBRIFCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-methylphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-chloro-3-methylphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
• Synonyms: 1-(4-chloro-3-methylphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00116636
• PubChem SID: 162043656
• PubChem CID: 5708454

CALCULATED PROPERTIES

• Acid pKa: 15.797389
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.215881
• LogD (pH = 7.4): 6.215881
• Log P: 6.215881
• Molar Refractivity: 86.3326 cm^3
• Polarizability: 32.715546 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false