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

• ChemBase ID: 223687
• Molecular Formular: C20H12BrNO6
• Molecular Mass: 442.21638
• Monoisotopic Mass: 440.98479911
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(oc(=O)c1)cc(OCC(=O)N)cc2
• Canonical SMILES: NC(=O)COc1ccc2c(c1)oc(=O)cc2c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C20H12BrNO6/c21-11-1-4-16-10(5-11)6-15(20(25)28-16)14-8-19(24)27-17-7-12(2-3-13(14)17)26-9-18(22)23/h1-8H,9H2,(H2,22,23)
• InChIKey: CDXIKQKKMHYQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279597
• PubChem CID: 16832948

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1909232
• LogD (pH = 7.4): 2.1909232
• Log P: 2.1909232
• Molar Refractivity: 102.7249 cm^3
• Polarizability: 39.13733 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.900058

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds