N-[(4-fluorophenyl)methyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 213890
• Molecular Formular: C23H20FNO4
• Molecular Mass: 393.4076032
• Monoisotopic Mass: 393.13763635
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCc1ccc(F)cc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H20FNO4/c1-12-8-18-21(22-20(12)13(2)11-28-22)14(3)17(23(27)29-18)9-19(26)25-10-15-4-6-16(24)7-5-15/h4-8,11H,9-10H2,1-3H3,(H,25,26)
• InChIKey: IMZVSFLDYAGOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164269800
• PubChem CID: 4869091

CALCULATED PROPERTIES

• Acid pKa: 14.3073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0725064
• LogD (pH = 7.4): 4.0725064
• Log P: 4.0725064
• Molar Refractivity: 106.9255 cm^3
• Polarizability: 41.424065 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds