ethyl 3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}benzoate

• ChemBase ID: 216303
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc(C(=O)OCC)ccc1)(C)C
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H23NO7/c1-4-28-21(27)13-6-5-7-14(8-13)23-19(26)12-29-15-9-16(24)20-17(25)11-22(2,3)30-18(20)10-15/h5-10,24H,4,11-12H2,1-3H3,(H,23,26)
• InChIKey: VHCLDWWLDSOPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}benzoate
• IUPAC Traditional name: ethyl 3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}benzoate

Database IDs

• PubChem SID: 164272213
• PubChem CID: 8015999

CALCULATED PROPERTIES

• Acid pKa: 9.875105
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4700308
• LogD (pH = 7.4): 3.4686089
• Log P: 3.4700491
• Molar Refractivity: 109.7012 cm^3
• Polarizability: 41.619125 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds