4-phenyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 120522
• Molecular Formular: C16H14O
• Molecular Mass: 222.28176
• Monoisotopic Mass: 222.10446507
• SMILES: c12C(CCC(=O)c1cccc2)c1ccccc1
• Canonical SMILES: O=C1CCC(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H14O/c17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)16/h1-9,13H,10-11H2
• InChIKey: YQUCNHUJKOVKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 4-phenyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 4-phenyl-3,4-dihydronaphthalen-1(2H)-one

Database IDs

• PubChem SID: 162214875
• PubChem CID: 296800

CALCULATED PROPERTIES

• Acid pKa: 16.121147
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7019477
• LogD (pH = 7.4): 3.7019477
• Log P: 3.7019477
• Molar Refractivity: 68.9703 cm^3
• Polarizability: 26.654829 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true