N-(3-acetylphenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 213897
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H25NO5/c1-14-19-11-17-8-9-25(3,4)31-21(17)13-22(19)30-24(29)20(14)12-23(28)26-18-7-5-6-16(10-18)15(2)27/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,26,28)
• InChIKey: PGWMSZVSFYVJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164269807
• PubChem CID: 4869102

CALCULATED PROPERTIES

• Acid pKa: 10.954219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6185172
• LogD (pH = 7.4): 3.6183975
• Log P: 3.6185186
• Molar Refractivity: 118.565 cm^3
• Polarizability: 44.82879 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds