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

• ChemBase ID: 198133
• Molecular Formular: C22H17ClFNO4
• Molecular Mass: 413.8260832
• Monoisotopic Mass: 413.08301393
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H17ClFNO4/c1-11-10-28-19-9-20-16(8-15(11)19)12(2)14(22(27)29-20)4-6-21(26)25-13-3-5-18(24)17(23)7-13/h3,5,7-10H,4,6H2,1-2H3,(H,25,26)
• InChIKey: GUUOUHYWZKMGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254043
• PubChem CID: 1752509

CALCULATED PROPERTIES

• Acid pKa: 14.119179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9007936
• LogD (pH = 7.4): 4.9007936
• Log P: 4.9007936
• Molar Refractivity: 108.2359 cm^3
• Polarizability: 41.574024 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