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

• ChemBase ID: 208555
• Molecular Formular: C25H22O8
• Molecular Mass: 450.43738
• Monoisotopic Mass: 450.13146766
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(OC(C(=O)OCC)C)cc2)C)oc(=O)c1
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1cc2cccc(c2oc1=O)OC)C
• InChI: InChI=1S/C25H22O8/c1-5-30-24(27)14(3)31-19-10-9-16-17(12-21(26)32-22(16)13(19)2)18-11-15-7-6-8-20(29-4)23(15)33-25(18)28/h6-12,14H,5H2,1-4H3
• InChIKey: HIDBWLGDIIOFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264465
• PubChem CID: 4834504

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6563294
• LogD (pH = 7.4): 3.6563294
• Log P: 3.6563294
• Molar Refractivity: 118.7959 cm^3
• Polarizability: 45.643456 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