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

• ChemBase ID: 181622
• Molecular Formular: C22H16O4
• Molecular Mass: 344.36004
• Monoisotopic Mass: 344.10485899
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: Oc1cc(OCc2ccccc2)cc2c1c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C22H16O4/c23-18-11-17(25-14-15-7-3-1-4-8-15)12-21-22(18)19(24)13-20(26-21)16-9-5-2-6-10-16/h1-13,23H,14H2
• InChIKey: HIYMWHBMOOSAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237532
• PubChem CID: 5403474

CALCULATED PROPERTIES

• Acid pKa: 8.554524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.880242
• LogD (pH = 7.4): 4.8514585
• Log P: 4.8806214
• Molar Refractivity: 100.0279 cm^3
• Polarizability: 37.982155 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds