1-(4-fluorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one

• ChemBase ID: 96035
• Molecular Formular: C19H12FNO4
• Molecular Mass: 337.3012832
• Monoisotopic Mass: 337.07503609
• SMILES: [N+](=O)(c1ccc(cc1)c1ccc(o1)/C=C/C(=O)c1ccc(cc1)F)[O-]
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H12FNO4/c20-15-5-1-13(2-6-15)18(22)11-9-17-10-12-19(25-17)14-3-7-16(8-4-14)21(23)24/h1-12H
• InChIKey: LERQDSBWHWLNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
• Synonyms: 1-(4-fluorophenyl)-3-[5-(4-nitrophenyl)-2-furyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD09998131
• PubChem SID: 162082684
• PubChem CID: 5709309

CALCULATED PROPERTIES

• Acid pKa: 15.134903
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6004844
• LogD (pH = 7.4): 4.6004844
• Log P: 4.6004844
• Molar Refractivity: 91.8227 cm^3
• Polarizability: 34.66411 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true