7-hydroxy-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-2-one

• ChemBase ID: 207042
• Molecular Formular: C22H12O5
• Molecular Mass: 356.32768
• Monoisotopic Mass: 356.06847348
• SMILES: c1(c2c(=O)oc3c(c2)c2c(cc3)cccc2)c2c(oc(=O)c1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2c1cc2c(oc1=O)ccc1c2cccc1
• InChI: InChI=1S/C22H12O5/c23-13-6-7-15-16(11-21(24)26-20(15)9-13)18-10-17-14-4-2-1-3-12(14)5-8-19(17)27-22(18)25/h1-11,23H
• InChIKey: VOKOLUUQBZNEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-{3-oxobenzo[f]chromen-2-yl}chromen-2-one

Database IDs

• PubChem SID: 164262952
• PubChem CID: 5576795

CALCULATED PROPERTIES

• Acid pKa: 7.6153793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.591417
• LogD (pH = 7.4): 3.389865
• Log P: 3.5947125
• Molar Refractivity: 99.1632 cm^3
• Polarizability: 38.765244 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds