1-(4-fluorophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one

• ChemBase ID: 95249
• Molecular Formular: C18H17FO
• Molecular Mass: 268.3253832
• Monoisotopic Mass: 268.12634338
• SMILES: O=C(c1ccc(cc1)F)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H17FO/c1-13(2)15-6-3-14(4-7-15)5-12-18(20)16-8-10-17(19)11-9-16/h3-13H,1-2H3
• InChIKey: NGTYCIGSOLIIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(4-isopropylphenyl)prop-2-en-1-one
• Synonyms: 1-(4-fluorophenyl)-3-(4-isopropylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00115228
• PubChem SID: 162081899
• PubChem CID: 5383863

CALCULATED PROPERTIES

• Acid pKa: 17.063284
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2780366
• LogD (pH = 7.4): 5.2780366
• Log P: 5.2780366
• Molar Refractivity: 81.2842 cm^3
• Polarizability: 30.4318 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false