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

• ChemBase ID: 95980
• Molecular Formular: C15H11FO2
• Molecular Mass: 242.2450432
• Monoisotopic Mass: 242.07430781
• SMILES: O=C(c1ccccc1O)/C=C/c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)c1ccccc1O
• InChI: InChI=1S/C15H11FO2/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,17H
• InChIKey: BGVXUADKPAJQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00016446
• PubChem SID: 162082629
• PubChem CID: 5337942

CALCULATED PROPERTIES

• Acid pKa: 8.194458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3785915
• LogD (pH = 7.4): 4.315306
• Log P: 4.379462
• Molar Refractivity: 69.0743 cm^3
• Polarizability: 25.584368 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true