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

• ChemBase ID: 83900
• Molecular Formular: C17H14Cl2O
• Molecular Mass: 305.19846
• Monoisotopic Mass: 304.04217043
• SMILES: O=C(c1c(cc(cc1)C)C)/C=C/c1c(cccc1Cl)Cl
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)/C=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H14Cl2O/c1-11-6-7-13(12(2)10-11)17(20)9-8-14-15(18)4-3-5-16(14)19/h3-10H,1-2H3
• InChIKey: FDJGDTIMOAIGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00018331
• PubChem SID: 162071016
• PubChem CID: 5709371

CALCULATED PROPERTIES

• Acid pKa: 16.060682
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1252575
• LogD (pH = 7.4): 6.1252575
• Log P: 6.1252575
• Molar Refractivity: 86.569 cm^3
• Polarizability: 32.596355 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false