2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-N,N-dimethylacetamide

• ChemBase ID: 191259
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N(C)C
• InChI: InChI=1S/C20H19NO5/c1-21(2)19(22)12-25-15-8-9-16-17(11-20(23)26-18(16)10-15)13-4-6-14(24-3)7-5-13/h4-11H,12H2,1-3H3
• InChIKey: DYKHNQOIZGIDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}-N,N-dimethylacetamide

Database IDs

• PubChem SID: 164247169
• PubChem CID: 1072482

CALCULATED PROPERTIES

• Acid pKa: 16.648941
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0196085
• LogD (pH = 7.4): 2.0196085
• Log P: 2.0196085
• Molar Refractivity: 105.7279 cm^3
• Polarizability: 37.059975 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds