5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl acetate

• ChemBase ID: 184781
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C17H12O5/c1-10(18)21-12-7-13(19)17-14(20)9-15(22-16(17)8-12)11-5-3-2-4-6-11/h2-9,19H,1H3
• InChIKey: WMJRZPKTPVQOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl acetate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl acetate
• Synonyms: NPD; 5-Hydroxy-7-acetoxyflavone

Database IDs

• CAS Number: 6674-40-4
• PubChem SID: 164240691
• PubChem CID: 5420895

CALCULATED PROPERTIES

• Acid pKa: 6.922694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.905109
• LogD (pH = 7.4): 2.329491
• Log P: 2.9210808
• Molar Refractivity: 80.0845 cm^3
• Polarizability: 30.314842 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Classification: Derivatives & analogs of Natural Compounds