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

• ChemBase ID: 212451
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C20H19NO6/c1-11-14-6-5-13(26-10-18(21)22)9-17(14)27-20(23)19(11)15-7-4-12(24-2)8-16(15)25-3/h4-9H,10H2,1-3H3,(H2,21,22)
• InChIKey: YHHGHFCAIPNKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268361
• PubChem CID: 4964960

CALCULATED PROPERTIES

• Acid pKa: 14.922996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9488689
• LogD (pH = 7.4): 1.9488689
• Log P: 1.9488689
• Molar Refractivity: 97.5791 cm^3
• Polarizability: 37.830704 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds