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

• ChemBase ID: 84099
• Molecular Formular: C20H15NO5
• Molecular Mass: 349.3368
• Monoisotopic Mass: 349.09502259
• SMILES: [N+](=O)(c1ccc(cc1)c1ccc(o1)/C=C/C(=O)c1ccc(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C20H15NO5/c1-25-17-8-4-14(5-9-17)19(22)12-10-18-11-13-20(26-18)15-2-6-16(7-3-15)21(23)24/h2-13H,1H3
• InChIKey: FVRSBTGWPRLARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124195
• PubChem SID: 162071215
• PubChem CID: 5340118

CALCULATED PROPERTIES

• Acid pKa: 15.264867
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3001113
• LogD (pH = 7.4): 4.3001113
• Log P: 4.3001113
• Molar Refractivity: 98.0695 cm^3
• Polarizability: 37.520535 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true