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

• ChemBase ID: 213915
• 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)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H25NO6/c1-14-10-22(29)31-24-18-8-9-25(3,4)32-19(18)12-20(23(14)24)30-13-21(28)26-17-7-5-6-16(11-17)15(2)27/h5-7,10-12H,8-9,13H2,1-4H3,(H,26,28)
• InChIKey: AIRRERQJMOIQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269825
• PubChem CID: 4869138

CALCULATED PROPERTIES

• Acid pKa: 12.461544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4189532
• LogD (pH = 7.4): 3.4189496
• Log P: 3.4189532
• Molar Refractivity: 120.4893 cm^3
• Polarizability: 45.523235 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