methyl 2-{[4-(6-bromo-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 223494
• Molecular Formular: C21H13BrO7
• Molecular Mass: 457.22772
• Monoisotopic Mass: 455.98446476
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(oc(=O)c1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)cc2c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C21H13BrO7/c1-26-20(24)10-27-13-3-4-14-15(9-19(23)28-18(14)8-13)16-7-11-6-12(22)2-5-17(11)29-21(16)25/h2-9H,10H2,1H3
• InChIKey: AUEOLGIBBQNQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(6-bromo-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164279404
• PubChem CID: 16450266

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1437597
• LogD (pH = 7.4): 3.1437597
• Log P: 3.1437597
• Molar Refractivity: 105.6718 cm^3
• Polarizability: 40.545124 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