3-(3,4-dichlorophenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 84861
• Molecular Formular: C15H10Cl2O
• Molecular Mass: 277.1453
• Monoisotopic Mass: 276.0108703
• SMILES: O=C(c1ccccc1)/C=C/c1ccc(c(c1)Cl)Cl
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H10Cl2O/c16-13-8-6-11(10-14(13)17)7-9-15(18)12-4-2-1-3-5-12/h1-10H
• InChIKey: QWYKPZUFPSREFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00028259
• PubChem SID: 162071977
• PubChem CID: 5712114

CALCULATED PROPERTIES

• Acid pKa: 16.743973
• 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: 29.084532 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false