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

• ChemBase ID: 214290
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C24H24N2O5/c1-13-16-10-14-8-9-24(2,3)31-19(14)12-20(16)30-23(29)17(13)11-21(27)26-18-7-5-4-6-15(18)22(25)28/h4-7,10,12H,8-9,11H2,1-3H3,(H2,25,28)(H,26,27)
• InChIKey: DDQSQYKVFMPCPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270200
• PubChem CID: 4869788

CALCULATED PROPERTIES

• Acid pKa: 10.92228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5615098
• LogD (pH = 7.4): 3.5613813
• Log P: 3.5615115
• Molar Refractivity: 117.2406 cm^3
• Polarizability: 43.942047 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds