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

• ChemBase ID: 209649
• Molecular Formular: C24H20O7
• Molecular Mass: 420.4114
• Monoisotopic Mass: 420.12090298
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(c(OC(C(=O)OCC)C)cc2)C)oc(=O)c1
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C24H20O7/c1-4-28-23(26)14(3)29-19-10-9-16-17(12-21(25)31-22(16)13(19)2)18-11-15-7-5-6-8-20(15)30-24(18)27/h5-12,14H,4H2,1-3H3
• InChIKey: BBHUKYABGKCXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265559
• PubChem CID: 4835735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8140008
• LogD (pH = 7.4): 3.8140008
• Log P: 3.8140008
• Molar Refractivity: 112.3327 cm^3
• Polarizability: 43.103508 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