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

• ChemBase ID: 93332
• Molecular Formular: C15H10FNO3
• Molecular Mass: 271.2432032
• Monoisotopic Mass: 271.06447141
• SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H10FNO3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(9-5-12)17(19)20/h1-10H
• InChIKey: YMQIOFDMELMTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00024742
• PubChem SID: 162080017
• PubChem CID: 5709024

CALCULATED PROPERTIES

• Acid pKa: 16.49858
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9730115
• LogD (pH = 7.4): 3.9730115
• Log P: 3.9730115
• Molar Refractivity: 74.4181 cm^3
• Polarizability: 26.870052 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-206°C

Safety Information

• Storage Warning: Irritant