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

• ChemBase ID: 204510
• Molecular Formular: C23H18O8
• Molecular Mass: 422.38422
• Monoisotopic Mass: 422.10016754
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCC(=O)OCC)cc2
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(=O)cc2c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C23H18O8/c1-3-28-21(25)12-29-14-7-8-15-16(11-20(24)30-19(15)10-14)17-9-13-5-4-6-18(27-2)22(13)31-23(17)26/h4-11H,3,12H2,1-2H3
• InChIKey: SFQNPGPCPMGYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260420
• PubChem CID: 1768926

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.574144
• LogD (pH = 7.4): 2.574144
• Log P: 2.574144
• Molar Refractivity: 109.2608 cm^3
• Polarizability: 42.05012 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