2-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)benzamide

• ChemBase ID: 217708
• Molecular Formular: C23H22N2O5
• Molecular Mass: 406.43118
• Monoisotopic Mass: 406.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C23H22N2O5/c1-13(2)12-29-15-8-9-16-14(3)18(23(28)30-20(16)10-15)11-21(26)25-19-7-5-4-6-17(19)22(24)27/h4-10H,1,11-12H2,2-3H3,(H2,24,27)(H,25,26)
• InChIKey: ZRHIFZZYQODPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)benzamide
• IUPAC Traditional name: 2-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamido)benzamide

Database IDs

• PubChem SID: 164273618
• PubChem CID: 16407705

CALCULATED PROPERTIES

• Acid pKa: 10.922984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.354512
• LogD (pH = 7.4): 3.354384
• Log P: 3.3545136
• Molar Refractivity: 113.7177 cm^3
• Polarizability: 42.658768 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds