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

• ChemBase ID: 214459
• Molecular Formular: C24H24FNO4
• Molecular Mass: 409.4500632
• Monoisotopic Mass: 409.16893647
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C24H24FNO4/c1-14-18-10-16-8-9-24(2,3)30-20(16)12-21(18)29-23(28)19(14)11-22(27)26-13-15-4-6-17(25)7-5-15/h4-7,10,12H,8-9,11,13H2,1-3H3,(H,26,27)
• InChIKey: PDTPMASZWQIABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270369
• PubChem CID: 4967618

CALCULATED PROPERTIES

• Acid pKa: 14.249155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9104776
• LogD (pH = 7.4): 3.9104776
• Log P: 3.9104776
• Molar Refractivity: 111.4328 cm^3
• Polarizability: 42.611656 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds