1-(4-fluorophenyl)-5-phenylpenta-2,4-dien-1-one

• ChemBase ID: 93455
• Molecular Formular: C17H13FO
• Molecular Mass: 252.2829232
• Monoisotopic Mass: 252.09504326
• SMILES: O=C(c1ccc(cc1)F)/C=C/C=C/c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C17H13FO/c18-16-12-10-15(11-13-16)17(19)9-5-4-8-14-6-2-1-3-7-14/h1-13H
• InChIKey: WRVMWLUMYZPQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-phenylpenta-2,4-dien-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-phenylpenta-2,4-dien-1-one
• Synonyms: 1-(4-Fluorobenzoyl)-4-phenylbutadiene

Database IDs

• MDL Number: MFCD00017966
• PubChem SID: 162080140
• PubChem CID: 5709046

CALCULATED PROPERTIES

• Acid pKa: 17.259619
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.560243
• LogD (pH = 7.4): 4.560243
• Log P: 4.560243
• Molar Refractivity: 77.412 cm^3
• Polarizability: 28.43094 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant