propan-2-yl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate

• ChemBase ID: 187464
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)OC(C)C)c1ccccc1
• Canonical SMILES: CC(OC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C20H18O6/c1-12(2)25-19(23)11-24-14-8-15(21)20-16(22)10-17(26-18(20)9-14)13-6-4-3-5-7-13/h3-10,12,21H,11H2,1-2H3
• InChIKey: UIKXUGGBFYMAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: isopropyl 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164243374
• PubChem CID: 5428910

CALCULATED PROPERTIES

• Acid pKa: 8.547223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5530226
• LogD (pH = 7.4): 3.5237684
• Log P: 3.5534089
• Molar Refractivity: 95.4364 cm^3
• Polarizability: 36.54312 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds