2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(3-methoxyphenyl)acetamide

• ChemBase ID: 216385
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc(OC)ccc1)(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C20H21NO6/c1-20(2)10-16(23)19-15(22)8-14(9-17(19)27-20)26-11-18(24)21-12-5-4-6-13(7-12)25-3/h4-9,22H,10-11H2,1-3H3,(H,21,24)
• InChIKey: WHGMUCOVPDVHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(3-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(3-methoxyphenyl)acetamide

Database IDs

• PubChem SID: 164272295
• PubChem CID: 8016065

CALCULATED PROPERTIES

• Acid pKa: 9.875155
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9520748
• LogD (pH = 7.4): 2.9506528
• Log P: 2.952093
• Molar Refractivity: 99.3905 cm^3
• Polarizability: 37.853302 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds