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

• ChemBase ID: 196949
• Molecular Formular: C23H19F2NO4
• Molecular Mass: 411.3980664
• Monoisotopic Mass: 411.12821453
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1c(cc(cc1)F)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)F)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H19F2NO4/c1-11-13(3)29-20-10-21-17(9-16(11)20)12(2)15(23(28)30-21)5-7-22(27)26-19-6-4-14(24)8-18(19)25/h4,6,8-10H,5,7H2,1-3H3,(H,26,27)
• InChIKey: DWRJCTQDZCRDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252859
• PubChem CID: 1749985

CALCULATED PROPERTIES

• Acid pKa: 12.084163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.639012
• LogD (pH = 7.4): 4.6390038
• Log P: 4.6390123
• Molar Refractivity: 108.7972 cm^3
• Polarizability: 41.110683 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