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

• ChemBase ID: 210233
• Molecular Formular: C24H20O8
• Molecular Mass: 436.4108
• Monoisotopic Mass: 436.1158176
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OCC(=O)OCCC)c2c(oc(=O)c1)cc(cc2)OC
• Canonical SMILES: CCCOC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OC
• InChI: InChI=1S/C24H20O8/c1-3-8-29-23(26)13-30-16-5-4-14-9-19(24(27)32-20(14)11-16)18-12-22(25)31-21-10-15(28-2)6-7-17(18)21/h4-7,9-12H,3,8,13H2,1-2H3
• InChIKey: JUZKDZNQATZRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266143
• PubChem CID: 1790668

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0966663
• LogD (pH = 7.4): 3.0966663
• Log P: 3.0966663
• Molar Refractivity: 113.7848 cm^3
• Polarizability: 43.88029 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds