5-hydroxy-7-[(3-oxobutan-2-yl)oxy]-2-phenyl-4H-chromen-4-one

• ChemBase ID: 202874
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(C(=O)C)C)c1ccccc1
• Canonical SMILES: CC(=O)C(Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C19H16O5/c1-11(20)12(2)23-14-8-15(21)19-16(22)10-17(24-18(19)9-14)13-6-4-3-5-7-13/h3-10,12,21H,1-2H3
• InChIKey: PHMNRRVOPYEBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-[(3-oxobutan-2-yl)oxy]-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-7-[(3-oxobutan-2-yl)oxy]-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164258784
• PubChem CID: 5729299

CALCULATED PROPERTIES

• Acid pKa: 8.5462885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5321345
• LogD (pH = 7.4): 3.5028195
• Log P: 3.5325215
• Molar Refractivity: 89.5449 cm^3
• Polarizability: 33.994358 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds