N-(4-bromo-3-ethylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 191860
• Molecular Formular: C20H18BrNO4
• Molecular Mass: 416.26522
• Monoisotopic Mass: 415.04192006
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(c(cc1)Br)CC)C
• Canonical SMILES: CCc1cc(ccc1Br)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H18BrNO4/c1-3-13-9-14(4-7-17(13)21)22-19(23)11-25-15-5-6-16-12(2)8-20(24)26-18(16)10-15/h4-10H,3,11H2,1-2H3,(H,22,23)
• InChIKey: MJUIPHCZZDMCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-ethylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(4-bromo-3-ethylphenyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164247770
• PubChem CID: 3527872

CALCULATED PROPERTIES

• Acid pKa: 12.561806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5641108
• LogD (pH = 7.4): 4.564108
• Log P: 4.5641108
• Molar Refractivity: 103.9207 cm^3
• Polarizability: 39.074127 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds