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

• ChemBase ID: 193542
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: c12c(C(=O)CCC1c1ccccc1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)CCC2c1ccccc1
• InChI: InChI=1S/C16H14O2/c17-12-6-7-14-13(11-4-2-1-3-5-11)8-9-16(18)15(14)10-12/h1-7,10,13,17H,8-9H2
• InChIKey: IHHCACIVDBWLHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-hydroxy-4-phenyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 7-hydroxy-4-phenyl-3,4-dihydronaphthalen-1(2H)-one

Database IDs

• CAS Number: 432538-73-3
• MDL Number: MFCD03144639
• PubChem SID: 164249452
• PubChem CID: 2915895

CALCULATED PROPERTIES

• Acid pKa: 8.878836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3982022
• LogD (pH = 7.4): 3.3842895
• Log P: 3.3983824
• Molar Refractivity: 70.9512 cm^3
• Polarizability: 27.221516 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds