1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one

• ChemBase ID: 84043
• Molecular Formular: C15H9Cl3O
• Molecular Mass: 311.59036
• Monoisotopic Mass: 309.97189795
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H9Cl3O/c16-12-5-3-11(4-6-12)15(19)8-2-10-1-7-13(17)14(18)9-10/h1-9H
• InChIKey: XPUCGDUSZRAVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124095
• PubChem SID: 162071159
• PubChem CID: 5709423

CALCULATED PROPERTIES

• Polarizability: 30.971922 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 16.700632
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7024593
• LogD (pH = 7.4): 5.7024593
• Log P: 5.7024593
• Molar Refractivity: 81.2914 cm^3