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

• ChemBase ID: 202970
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C18H14O5/c1-11(19)10-22-13-7-14(20)18-15(21)9-16(23-17(18)8-13)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3
• InChIKey: GBRRUFNAZVDPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258880
• PubChem CID: 5574412

CALCULATED PROPERTIES

• Acid pKa: 8.550643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9633741
• LogD (pH = 7.4): 2.9343414
• Log P: 2.9637573
• Molar Refractivity: 85.051 cm^3
• Polarizability: 32.15679 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