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

• ChemBase ID: 216528
• Molecular Formular: C21H23NO7
• Molecular Mass: 401.40982
• Monoisotopic Mass: 401.14745208
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc(cc(c1)OC)OC)(C)C
• Canonical SMILES: COc1cc(NC(=O)COc2cc(O)c3c(c2)OC(CC3=O)(C)C)cc(c1)OC
• InChI: InChI=1S/C21H23NO7/c1-21(2)10-17(24)20-16(23)8-15(9-18(20)29-21)28-11-19(25)22-12-5-13(26-3)7-14(6-12)27-4/h5-9,23H,10-11H2,1-4H3,(H,22,25)
• InChIKey: FBZHLBKQISORMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272438
• PubChem CID: 8016168

CALCULATED PROPERTIES

• Acid pKa: 9.874502
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7944033
• LogD (pH = 7.4): 2.7929795
• Log P: 2.7944217
• Molar Refractivity: 105.8537 cm^3
• Polarizability: 40.395622 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds