N-(2-oxo-2H-chromen-6-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 217895
• Molecular Formular: C26H23NO7
• Molecular Mass: 461.46332
• Monoisotopic Mass: 461.14745208
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C26H23NO7/c1-14-10-23(30)33-25-17-8-9-26(2,3)34-19(17)12-20(24(14)25)31-13-21(28)27-16-5-6-18-15(11-16)4-7-22(29)32-18/h4-7,10-12H,8-9,13H2,1-3H3,(H,27,28)
• InChIKey: MUOQKCBZAVUBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-2H-chromen-6-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-(2-oxochromen-6-yl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164273805
• PubChem CID: 16407884

CALCULATED PROPERTIES

• Acid pKa: 12.624164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6714196
• LogD (pH = 7.4): 3.671417
• Log P: 3.6714196
• Molar Refractivity: 125.5771 cm^3
• Polarizability: 47.177765 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds