1-(2,4-dimethylphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one

• ChemBase ID: 78665
• Molecular Formular: C21H18O
• Molecular Mass: 286.36702
• Monoisotopic Mass: 286.1357652
• SMILES: O=C(c1c(cc(cc1)C)C)/C=C/c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)/C=C/c1cccc2c1cccc2
• InChI: InChI=1S/C21H18O/c1-15-10-12-19(16(2)14-15)21(22)13-11-18-8-5-7-17-6-3-4-9-20(17)18/h3-14H,1-2H3
• InChIKey: DECBTVONJIWPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2,4-dimethylphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one
• Synonyms: 1-(2,4-dimethylphenyl)-3-(1-naphthyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00115226
• PubChem SID: 162043428
• PubChem CID: 5708425

CALCULATED PROPERTIES

• Acid pKa: 16.922058
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.906645
• LogD (pH = 7.4): 5.906645
• Log P: 5.906645
• Molar Refractivity: 93.4096 cm^3
• Polarizability: 36.551613 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false