1-{2-[1-(naphthalen-2-yl)ethyl]phenyl}ethan-1-one

• ChemBase ID: 159376
• Molecular Formular: C20H18O
• Molecular Mass: 274.35632
• Monoisotopic Mass: 274.1357652
• SMILES: c1ccc(c(c1)C(C)c1ccc2c(c1)cccc2)C(=O)C
• Canonical SMILES: CC(=O)c1ccccc1C(c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C20H18O/c1-14(19-9-5-6-10-20(19)15(2)21)17-12-11-16-7-3-4-8-18(16)13-17/h3-14H,1-2H3
• InChIKey: BPCKOFVJQVQKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(naphthalen-2-yl)ethyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[1-(naphthalen-2-yl)ethyl]phenyl}ethanone
• Synonyms: 1-Acetyl-2-[1-(2-naphthyl)ethyl]benzene

Database IDs

• PubChem SID: 162253511
• PubChem CID: 53434864

CALCULATED PROPERTIES

• Acid pKa: 16.082382
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8991833
• LogD (pH = 7.4): 4.8991833
• Log P: 4.8991833
• Molar Refractivity: 87.1968 cm^3
• Polarizability: 34.930363 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol