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

• ChemBase ID: 210265
• Molecular Formular: C21H14O7
• Molecular Mass: 378.33166
• Monoisotopic Mass: 378.07395279
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H14O7/c1-25-20(23)11-26-13-6-7-14-15(10-19(22)27-18(14)9-13)16-8-12-4-2-3-5-17(12)28-21(16)24/h2-10H,11H2,1H3
• InChIKey: JVXHQJDMILOHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266175
• PubChem CID: 1790854

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3750072
• LogD (pH = 7.4): 2.3750072
• Log P: 2.3750072
• Molar Refractivity: 98.049 cm^3
• Polarizability: 37.673492 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds