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

• ChemBase ID: 78662
• Molecular Formular: C22H20O
• Molecular Mass: 300.3936
• Monoisotopic Mass: 300.15141526
• SMILES: O=C(c1cc2ccccc2cc1)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)/C=C/C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H20O/c1-16(2)18-10-7-17(8-11-18)9-14-22(23)21-13-12-19-5-3-4-6-20(19)15-21/h3-16H,1-2H3
• InChIKey: IOZUZUCVUOOSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115208
• PubChem SID: 162043425
• PubChem CID: 5708423

CALCULATED PROPERTIES

• Acid pKa: 16.936407
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.124811
• LogD (pH = 7.4): 6.124811
• Log P: 6.124811
• Molar Refractivity: 97.518 cm^3
• Polarizability: 38.480152 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false