6-chloro-3-[2-oxo-7-(2-oxopropoxy)-2H-chromen-4-yl]-2H-chromen-2-one

• ChemBase ID: 223927
• Molecular Formular: C21H13ClO6
• Molecular Mass: 396.77732
• Monoisotopic Mass: 396.04006582
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Cl)c2c(oc(=O)c1)cc(OCC(=O)C)cc2
• Canonical SMILES: CC(=O)COc1ccc2c(c1)oc(=O)cc2c1cc2cc(Cl)ccc2oc1=O
• InChI: InChI=1S/C21H13ClO6/c1-11(23)10-26-14-3-4-15-16(9-20(24)27-19(15)8-14)17-7-12-6-13(22)2-5-18(12)28-21(17)25/h2-9H,10H2,1H3
• InChIKey: XWJXMTQPIGLDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-[2-oxo-7-(2-oxopropoxy)-2H-chromen-4-yl]-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-3-[2-oxo-7-(2-oxopropoxy)chromen-4-yl]chromen-2-one

Database IDs

• PubChem SID: 164279837
• PubChem CID: 7198249

CALCULATED PROPERTIES

• Acid pKa: 18.275303
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1627834
• LogD (pH = 7.4): 3.1627834
• Log P: 3.1627834
• Molar Refractivity: 101.6358 cm^3
• Polarizability: 38.856026 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