N-(4-fluorophenyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 196150
• Molecular Formular: C23H20FNO4
• Molecular Mass: 393.4076032
• Monoisotopic Mass: 393.13763635
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H20FNO4/c1-12-14(3)28-20-11-21-19(10-18(12)20)13(2)17(23(27)29-21)8-9-22(26)25-16-6-4-15(24)5-7-16/h4-7,10-11H,8-9H2,1-3H3,(H,25,26)
• InChIKey: DMTBTCKPXYNZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(4-fluorophenyl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164252060
• PubChem CID: 1800196

CALCULATED PROPERTIES

• Acid pKa: 14.443882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.49631
• LogD (pH = 7.4): 4.49631
• Log P: 4.49631
• Molar Refractivity: 108.5808 cm^3
• Polarizability: 41.41221 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