4-(2-oxo-2H-chromen-3-yl)-7-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 204836
• Molecular Formular: C21H14O6
• Molecular Mass: 362.33226
• Monoisotopic Mass: 362.07903817
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCC(=O)C)cc2
• Canonical SMILES: CC(=O)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H14O6/c1-12(22)11-25-14-6-7-15-16(10-20(23)26-19(15)9-14)17-8-13-4-2-3-5-18(13)27-21(17)24/h2-10H,11H2,1H3
• InChIKey: ZATKHVNPZRWMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2H-chromen-3-yl)-7-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-(2-oxochromen-3-yl)-7-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164260746
• PubChem CID: 1770554

CALCULATED PROPERTIES

• Acid pKa: 18.275303
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5587387
• LogD (pH = 7.4): 2.5587387
• Log P: 2.5587387
• Molar Refractivity: 96.831 cm^3
• Polarizability: 36.953632 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds