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

• ChemBase ID: 209397
• Molecular Formular: C24H20O7
• Molecular Mass: 420.4114
• Monoisotopic Mass: 420.12090298
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCC(=O)OC(C)(C)C)cc2
• Canonical SMILES: O=C(OC(C)(C)C)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C24H20O7/c1-24(2,3)31-22(26)13-28-15-8-9-16-17(12-21(25)29-20(16)11-15)18-10-14-6-4-5-7-19(14)30-23(18)27/h4-12H,13H2,1-3H3
• InChIKey: SWFACFZCBVEDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265307
• PubChem CID: 1786492

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4289668
• LogD (pH = 7.4): 3.4289668
• Log P: 3.4289668
• Molar Refractivity: 111.8546 cm^3
• Polarizability: 43.176758 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