5-hydroxy-7-(2-oxo-2-phenylethoxy)-2-phenyl-4H-chromen-4-one

• ChemBase ID: 183107
• Molecular Formular: C23H16O5
• Molecular Mass: 372.37014
• Monoisotopic Mass: 372.09977361
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H16O5/c24-18-11-17(27-14-20(26)15-7-3-1-4-8-15)12-22-23(18)19(25)13-21(28-22)16-9-5-2-6-10-16/h1-13,24H,14H2
• InChIKey: IUBJFODFVSSCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-(2-oxo-2-phenylethoxy)-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-7-(2-oxo-2-phenylethoxy)-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164239017
• PubChem CID: 5336254

CALCULATED PROPERTIES

• Acid pKa: 8.550131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.387987
• LogD (pH = 7.4): 4.3589215
• Log P: 4.388371
• Molar Refractivity: 105.317 cm^3
• Polarizability: 39.87517 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds