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

• ChemBase ID: 213782
• Molecular Formular: C23H22FNO5
• Molecular Mass: 411.4228832
• Monoisotopic Mass: 411.14820103
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C23H22FNO5/c1-13-10-20(27)29-22-14-8-9-23(2,3)30-17(14)11-18(21(13)22)28-12-19(26)25-16-7-5-4-6-15(16)24/h4-7,10-11H,8-9,12H2,1-3H3,(H,25,26)
• InChIKey: JNYYISNOBJFYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269692
• PubChem CID: 4868923

CALCULATED PROPERTIES

• Acid pKa: 11.212385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.004007
• LogD (pH = 7.4): 4.003944
• Log P: 4.004008
• Molar Refractivity: 110.3029 cm^3
• Polarizability: 41.47551 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds