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

• ChemBase ID: 84100
• Molecular Formular: C20H15NO4
• Molecular Mass: 333.3374
• Monoisotopic Mass: 333.10010797
• SMILES: [N+](=O)(c1ccc(cc1)c1ccc(o1)/C=C/C(=O)c1ccc(cc1)C)[O-]
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C20H15NO4/c1-14-2-4-15(5-3-14)19(22)12-10-18-11-13-20(25-18)16-6-8-17(9-7-16)21(23)24/h2-13H,1H3
• InChIKey: VRNAMTYSSIYURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124196
• PubChem SID: 162071216
• PubChem CID: 5379126

CALCULATED PROPERTIES

• Acid pKa: 15.226138
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.971204
• LogD (pH = 7.4): 4.971204
• Log P: 4.971204
• Molar Refractivity: 96.6475 cm^3
• Polarizability: 36.772415 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true