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

• ChemBase ID: 210445
• Molecular Formular: C23H18O7
• Molecular Mass: 406.38482
• Monoisotopic Mass: 406.10525292
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCC(=O)OC(C)C)cc2
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C23H18O7/c1-13(2)28-22(25)12-27-15-7-8-16-17(11-21(24)29-20(16)10-15)18-9-14-5-3-4-6-19(14)30-23(18)26/h3-11,13H,12H2,1-2H3
• InChIKey: PBZSSWCRBJBPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266355
• PubChem CID: 1792215

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.14839
• LogD (pH = 7.4): 3.14839
• Log P: 3.14839
• Molar Refractivity: 107.2164 cm^3
• Polarizability: 41.341385 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds