propyl 2-{[8-methyl-2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 208497
• Molecular Formular: C24H20O7
• Molecular Mass: 420.4114
• Monoisotopic Mass: 420.12090298
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCC(=O)OCCC)cc2)C
• Canonical SMILES: CCCOC(=O)COc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C24H20O7/c1-3-10-28-22(26)13-29-19-9-8-16-17(12-21(25)31-23(16)14(19)2)18-11-15-6-4-5-7-20(15)30-24(18)27/h4-9,11-12H,3,10,13H2,1-2H3
• InChIKey: KJRHVICQWDQTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-{[8-methyl-2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: propyl 2-{[8-methyl-2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164264407
• PubChem CID: 1784028

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7677588
• LogD (pH = 7.4): 3.7677588
• Log P: 3.7677588
• Molar Refractivity: 112.3628 cm^3
• Polarizability: 43.103653 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds