3-(naphthalen-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 78674
• Molecular Formular: C19H13NO3
• Molecular Mass: 303.31142
• Monoisotopic Mass: 303.08954328
• SMILES: [N+](=O)(c1cccc(c1)C(=O)/C=C/c1c2c(ccc1)cccc2)[O-]
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])/C=C/c1cccc2c1cccc2
• InChI: InChI=1S/C19H13NO3/c21-19(16-8-4-9-17(13-16)20(22)23)12-11-15-7-3-6-14-5-1-2-10-18(14)15/h1-13H
• InChIKey: KLHXSPUCBJTTFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(naphthalen-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one
• Synonyms: 3-(1-naphthyl)-1-(3-nitrophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00115234
• PubChem SID: 162043437
• PubChem CID: 5708429

CALCULATED PROPERTIES

• Acid pKa: 16.282488
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.819786
• LogD (pH = 7.4): 4.819786
• Log P: 4.819786
• Molar Refractivity: 90.6519 cm^3
• Polarizability: 34.71429 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true