3-[4-(dimethylamino)phenyl]-1-(naphthalen-2-yl)prop-2-en-1-one

• ChemBase ID: 84069
• Molecular Formular: C21H19NO
• Molecular Mass: 301.38166
• Monoisotopic Mass: 301.14666423
• SMILES: N(c1ccc(cc1)/C=C/C(=O)c1cc2ccccc2cc1)(C)C
• Canonical SMILES: CN(c1ccc(cc1)/C=C/C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H19NO/c1-22(2)20-12-7-16(8-13-20)9-14-21(23)19-11-10-17-5-3-4-6-18(17)15-19/h3-15H,1-2H3
• InChIKey: QYPURTOLIAZLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-1-(naphthalen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-1-(naphthalen-2-yl)prop-2-en-1-one
• Synonyms: 3-[4-(dimethylamino)phenyl]-1-(2-naphthyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD01088691
• PubChem SID: 162071185
• PubChem CID: 5344091

CALCULATED PROPERTIES

• Acid pKa: 17.289858
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9198537
• LogD (pH = 7.4): 4.9869204
• Log P: 4.987846
• Molar Refractivity: 97.7558 cm^3
• Polarizability: 37.809784 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true