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

• ChemBase ID: 216411
• Molecular Formular: C22H25NO8
• Molecular Mass: 431.4358
• Monoisotopic Mass: 431.15801677
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc(c(c(c1)OC)OC)OC)(C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H25NO8/c1-22(2)10-15(25)20-14(24)8-13(9-16(20)31-22)30-11-19(26)23-12-6-17(27-3)21(29-5)18(7-12)28-4/h6-9,24H,10-11H2,1-5H3,(H,23,26)
• InChIKey: UZRJRZXGUYBCGF-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-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164272321
• PubChem CID: 16406758

CALCULATED PROPERTIES

• Acid pKa: 9.875295
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.636732
• LogD (pH = 7.4): 2.6353106
• Log P: 2.6367505
• Molar Refractivity: 112.3169 cm^3
• Polarizability: 42.943676 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds