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

• ChemBase ID: 213894
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H25NO6/c1-14-11-22(29)31-24-18-9-10-25(3,4)32-19(18)12-20(23(14)24)30-13-21(28)26-17-7-5-16(6-8-17)15(2)27/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,28)
• InChIKey: BSQUROHCHIHNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269804
• PubChem CID: 4869096

CALCULATED PROPERTIES

• Acid pKa: 12.347869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4189532
• LogD (pH = 7.4): 3.4189487
• Log P: 3.4189532
• Molar Refractivity: 120.4893 cm^3
• Polarizability: 45.523067 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds