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

• ChemBase ID: 197944
• Molecular Formular: C18H14BrNO5
• Molecular Mass: 404.21146
• Monoisotopic Mass: 403.00553455
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N)cc2)Oc1c(Br)cccc1
• Canonical SMILES: NC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1Br)C
• InChI: InChI=1S/C18H14BrNO5/c1-10-18(25-14-5-3-2-4-13(14)19)17(22)12-7-6-11(8-15(12)24-10)23-9-16(20)21/h2-8H,9H2,1H3,(H2,20,21)
• InChIKey: MFVWTVFRACDTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253854
• PubChem CID: 1305163

CALCULATED PROPERTIES

• Acid pKa: 14.745631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7107034
• LogD (pH = 7.4): 2.7107036
• Log P: 2.7107034
• Molar Refractivity: 95.3273 cm^3
• Polarizability: 36.16356 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds