(2E)-1-(4-aminophenyl)-3-(naphthalen-1-yl)prop-2-en-1-one

• ChemBase ID: 36220
• Molecular Formular: C19H15NO
• Molecular Mass: 273.3285
• Monoisotopic Mass: 273.11536411
• SMILES: C(=C\c1c2c(ccc1)cccc2)/C(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)/C=C/c1cccc2c1cccc2
• InChI: InChI=1S/C19H15NO/c20-17-11-8-16(9-12-17)19(21)13-10-15-6-3-5-14-4-1-2-7-18(14)15/h1-13H,20H2/b13-10+
• InChIKey: UHGQKIOLVVTZKX-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-aminophenyl)-3-(naphthalen-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-aminophenyl)-3-(naphthalen-1-yl)prop-2-en-1-one
• Synonyms: (2E)-1-(4-Aminophenyl)-3-(1-naphthyl)-prop-2-en-1-one

Database IDs

• MDL Number: MFCD09559400
• PubChem SID: 160999527
• PubChem CID: 22786813

CALCULATED PROPERTIES

• Acid pKa: 17.173643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0487814
• LogD (pH = 7.4): 4.05085
• Log P: 4.050876
• Molar Refractivity: 88.0276 cm^3
• Polarizability: 34.11621 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false