2-hydroxy-3-(2-oxo-2-phenylethyl)-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 185710
• Molecular Formular: C18H12O4
• Molecular Mass: 292.28548
• Monoisotopic Mass: 292.07355886
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)O)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC1=C(O)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H12O4/c19-15(11-6-2-1-3-7-11)10-14-16(20)12-8-4-5-9-13(12)17(21)18(14)22/h1-9,22H,10H2
• InChIKey: OEKUAUCYHHOPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(2-oxo-2-phenylethyl)-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-hydroxy-3-(2-oxo-2-phenylethyl)naphthalene-1,4-dione

Database IDs

• PubChem SID: 164241620
• PubChem CID: 868445

CALCULATED PROPERTIES

• Acid pKa: 7.9071326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2480798
• LogD (pH = 7.4): 2.1321886
• Log P: 2.2497766
• Molar Refractivity: 82.5912 cm^3
• Polarizability: 30.776257 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds