3-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 84108
• Molecular Formular: C16H12Cl2O2
• Molecular Mass: 307.17128
• Monoisotopic Mass: 306.02143498
• SMILES: O=C(c1ccc(cc1)OC)/C=C/c1c(cccc1Cl)Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H12Cl2O2/c1-20-12-7-5-11(6-8-12)16(19)10-9-13-14(17)3-2-4-15(13)18/h2-10H,1H3
• InChIKey: NSZMURCNUHIMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 3-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00124235
• PubChem SID: 162071224
• PubChem CID: 5346002

CALCULATED PROPERTIES

• Acid pKa: 15.994765
• 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: 31.59248 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true