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

• ChemBase ID: 209291
• Molecular Formular: C22H16O7
• Molecular Mass: 392.35824
• Monoisotopic Mass: 392.08960285
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OC(C(=O)OC)C)cc2
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C22H16O7/c1-12(21(24)26-2)27-14-7-8-15-16(11-20(23)28-19(15)10-14)17-9-13-5-3-4-6-18(13)29-22(17)25/h3-12H,1-2H3
• InChIKey: KOKGDWOCSFANIR-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}propanoate
• IUPAC Traditional name: methyl 2-{[2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164265201
• PubChem CID: 4835342

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9437714
• LogD (pH = 7.4): 2.9437714
• Log P: 2.9437714
• Molar Refractivity: 102.5429 cm^3
• Polarizability: 39.50677 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