4-(6-bromo-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 203595
• Molecular Formular: C20H11BrO6
• Molecular Mass: 427.20174
• Monoisotopic Mass: 425.97390007
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(oc(=O)c1)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)cc2c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C20H11BrO6/c1-10(22)25-13-3-4-14-15(9-19(23)26-18(14)8-13)16-7-11-6-12(21)2-5-17(11)27-20(16)24/h2-9H,1H3
• InChIKey: VZVBNTVGEUTROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-bromo-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164259505
• PubChem CID: 1766690

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2848146
• LogD (pH = 7.4): 3.2848146
• Log P: 3.2848146
• Molar Refractivity: 99.4873 cm^3
• Polarizability: 37.966824 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds