2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}butanoic acid

• ChemBase ID: 205832
• Molecular Formular: C25H22FNO6
• Molecular Mass: 451.4436832
• Monoisotopic Mass: 451.14311565
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CC)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F
• InChI: InChI=1S/C25H22FNO6/c1-4-20(24(29)30)27-21(28)10-17-12(2)16-9-18-19(14-5-7-15(26)8-6-14)11-32-22(18)13(3)23(16)33-25(17)31/h5-9,11,20H,4,10H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: NEWZXGPPIJGMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}butanoic acid
• IUPAC Traditional name: 2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}butanoic acid

Database IDs

• PubChem SID: 164261742
• PubChem CID: 3793661

CALCULATED PROPERTIES

• Acid pKa: 3.4170313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9798256
• LogD (pH = 7.4): 0.65255904
• Log P: 4.051107
• Molar Refractivity: 117.5104 cm^3
• Polarizability: 47.059227 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds