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

• ChemBase ID: 83943
• Molecular Formular: C19H13NO3
• Molecular Mass: 303.31142
• Monoisotopic Mass: 303.08954328
• SMILES: [N+](=O)(c1cc(ccc1)/C=C/C(=O)c1cc2ccccc2cc1)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C19H13NO3/c21-19(11-8-14-4-3-7-18(12-14)20(22)23)17-10-9-15-5-1-2-6-16(15)13-17/h1-13H
• InChIKey: IXRSRSAIQNFEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00510370
• PubChem SID: 162071059
• PubChem CID: 5371608

CALCULATED PROPERTIES

• Acid pKa: 16.439074
• 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: 34.71596 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true