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

• ChemBase ID: 93382
• Molecular Formular: C16H13FO
• Molecular Mass: 240.2722232
• Monoisotopic Mass: 240.09504326
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1ccc(cc1)F
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C16H13FO/c1-12-2-7-14(8-3-12)16(18)11-6-13-4-9-15(17)10-5-13/h2-11H,1H3
• InChIKey: LUUPODNGYDYQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
• Synonyms: 4-Fluoro-4'-methylchalcone

Database IDs

• MDL Number: MFCD00017981
• PubChem SID: 162080067
• PubChem CID: 5702626

CALCULATED PROPERTIES

• Acid pKa: 17.096748
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5464487
• LogD (pH = 7.4): 4.5464487
• Log P: 4.5464487
• Molar Refractivity: 72.1346 cm^3
• Polarizability: 26.745438 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant