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

• ChemBase ID: 205843
• Molecular Formular: C25H22FNO6
• Molecular Mass: 451.4436832
• Monoisotopic Mass: 451.14311565
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F
• InChI: InChI=1S/C25H22FNO6/c1-3-4-20(24(29)30)27-23(28)10-17-13(2)16-9-18-19(14-5-7-15(26)8-6-14)12-32-21(18)11-22(16)33-25(17)31/h5-9,11-12,20H,3-4,10H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: MXCNHLYXINJPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261753
• PubChem CID: 3572652

CALCULATED PROPERTIES

• Acid pKa: 3.4792473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9706352
• LogD (pH = 7.4): 0.600774
• Log P: 3.9822543
• Molar Refractivity: 117.0702 cm^3
• Polarizability: 47.134743 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds