N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 195573
• Molecular Formular: C18H13BrFNO4
• Molecular Mass: 406.2025232
• Monoisotopic Mass: 405.00119812
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1c(cc(cc1)Br)F)C
• Canonical SMILES: O=C(Nc1ccc(cc1F)Br)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H13BrFNO4/c1-10-6-18(23)25-16-8-12(3-4-13(10)16)24-9-17(22)21-15-5-2-11(19)7-14(15)20/h2-8H,9H2,1H3,(H,21,22)
• InChIKey: RAARQQFZQUYQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164251483
• PubChem CID: 1798934

CALCULATED PROPERTIES

• Acid pKa: 11.191875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.748822
• LogD (pH = 7.4): 3.748756
• Log P: 3.7488227
• Molar Refractivity: 94.4949 cm^3
• Polarizability: 35.287388 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds