2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N,N-dimethylacetamide

• ChemBase ID: 186744
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N(C)C)c1ccccc1
• Canonical SMILES: O=C(N(C)C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C19H17NO5/c1-20(2)18(23)11-24-13-8-14(21)19-15(22)10-16(25-17(19)9-13)12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3
• InChIKey: ZBLJMQZGHSVIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N,N-dimethylacetamide

Database IDs

• PubChem SID: 164242654
• PubChem CID: 5413079

CALCULATED PROPERTIES

• Acid pKa: 8.548713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2741563
• LogD (pH = 7.4): 2.244999
• Log P: 2.2745414
• Molar Refractivity: 93.1155 cm^3
• Polarizability: 35.140045 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds