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

• ChemBase ID: 209810
• Molecular Formular: C25H22O8
• Molecular Mass: 450.43738
• Monoisotopic Mass: 450.13146766
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(OCC(=O)OC(C)C)cc2)C
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OCC(=O)OC(C)C
• InChI: InChI=1S/C25H22O8/c1-13(2)31-22(27)12-30-19-9-8-16-17(11-21(26)32-23(16)14(19)3)18-10-15-6-5-7-20(29-4)24(15)33-25(18)28/h5-11,13H,12H2,1-4H3
• InChIKey: LRQBGYUFIVRNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265720
• PubChem CID: 1787779

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5041404
• LogD (pH = 7.4): 3.5041404
• Log P: 3.5041404
• Molar Refractivity: 118.7208 cm^3
• Polarizability: 45.6436 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds