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

• ChemBase ID: 84101
• Molecular Formular: C19H12ClNO4
• Molecular Mass: 353.75588
• Monoisotopic Mass: 353.04548555
• SMILES: [N+](=O)(c1cc(ccc1)c1ccc(o1)/C=C/C(=O)c1ccc(cc1)Cl)[O-]
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccc(o1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C19H12ClNO4/c20-15-6-4-13(5-7-15)18(22)10-8-17-9-11-19(25-17)14-2-1-3-16(12-14)21(23)24/h1-12H
• InChIKey: GASMKFGEAHHJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278632
• PubChem SID: 162071217
• PubChem CID: 5372568

CALCULATED PROPERTIES

• Acid pKa: 15.045878
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.061827
• LogD (pH = 7.4): 5.061827
• Log P: 5.061827
• Molar Refractivity: 96.4111 cm^3
• Polarizability: 36.872272 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false