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

• ChemBase ID: 85050
• Molecular Formular: C16H12Cl2O2
• Molecular Mass: 307.17128
• Monoisotopic Mass: 306.02143498
• SMILES: O=C(c1ccc(cc1)OC)/C=C/c1ccc(cc1Cl)Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H12Cl2O2/c1-20-14-7-3-12(4-8-14)16(19)9-5-11-2-6-13(17)10-15(11)18/h2-10H,1H3
• InChIKey: UJAKORSMLGOYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220702
• PubChem SID: 162072166
• PubChem CID: 5712166

CALCULATED PROPERTIES

• Acid pKa: 16.491615
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9407434
• LogD (pH = 7.4): 4.9407434
• Log P: 4.9407434
• Molar Refractivity: 82.9498 cm^3
• Polarizability: 31.585983 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true