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

• ChemBase ID: 84933
• Molecular Formular: C16H13ClO
• Molecular Mass: 256.72682
• Monoisotopic Mass: 256.06549272
• SMILES: O=C(c1cc(ccc1)C)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1cccc(c1)C
• InChI: InChI=1S/C16H13ClO/c1-12-3-2-4-14(11-12)16(18)10-7-13-5-8-15(17)9-6-13/h2-11H,1H3
• InChIKey: NXXKVQLJBJHFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220195
• PubChem SID: 162072049
• PubChem CID: 5368618

CALCULATED PROPERTIES

• Acid pKa: 16.87956
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0077915
• LogD (pH = 7.4): 5.0077915
• Log P: 5.0077915
• Molar Refractivity: 76.723 cm^3
• Polarizability: 28.966228 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false