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

• ChemBase ID: 89279
• Molecular Formular: C15H10Cl2O
• Molecular Mass: 277.1453
• Monoisotopic Mass: 276.0108703
• SMILES: Clc1c(cccc1)/C=C/C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C15H10Cl2O/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17/h1-10H
• InChIKey: ALLWUEVPWWNNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19672-60-7
• MDL Number: MFCD00018689
• PubChem SID: 162076160
• PubChem CID: 5356336

CALCULATED PROPERTIES

• Acid pKa: 16.311422
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.098415
• LogD (pH = 7.4): 5.098415
• Log P: 5.098415
• Molar Refractivity: 76.4866 cm^3
• Polarizability: 29.061255 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false