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

• ChemBase ID: 214518
• Molecular Formular: C25H26N2O6
• Molecular Mass: 450.48374
• Monoisotopic Mass: 450.17908656
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H26N2O6/c1-14-11-22(30)32-24-18-9-10-25(3,4)33-19(18)12-20(23(14)24)31-13-21(29)27-17-7-5-16(6-8-17)26-15(2)28/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,28)(H,27,29)
• InChIKey: PGVLMMACXILPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270428
• PubChem CID: 4967752

CALCULATED PROPERTIES

• Acid pKa: 12.610093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0990162
• LogD (pH = 7.4): 3.0990136
• Log P: 3.0990162
• Molar Refractivity: 124.9495 cm^3
• Polarizability: 46.6788 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds