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

• ChemBase ID: 197356
• Molecular Formular: C23H19ClFNO4
• Molecular Mass: 427.8526632
• Monoisotopic Mass: 427.09866399
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H19ClFNO4/c1-11-13(3)29-20-10-21-17(9-16(11)20)12(2)15(23(28)30-21)5-7-22(27)26-14-4-6-19(25)18(24)8-14/h4,6,8-10H,5,7H2,1-3H3,(H,26,27)
• InChIKey: PWIGYYYIYWDEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253266
• PubChem CID: 1750947

CALCULATED PROPERTIES

• Acid pKa: 14.119179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1003547
• LogD (pH = 7.4): 5.1003547
• Log P: 5.1003547
• Molar Refractivity: 113.3856 cm^3
• Polarizability: 43.332664 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds