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

• ChemBase ID: 205972
• Molecular Formular: C26H24FNO6
• Molecular Mass: 465.4702632
• Monoisotopic Mass: 465.15876571
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CCC)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F
• InChI: InChI=1S/C26H24FNO6/c1-4-5-21(25(30)31)28-22(29)11-18-13(2)17-10-19-20(15-6-8-16(27)9-7-15)12-33-23(19)14(3)24(17)34-26(18)32/h6-10,12,21H,4-5,11H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: OXYZPYXMYIGXDZ-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}pentanoic acid
• IUPAC Traditional name: 2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164261882
• PubChem CID: 4268393

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.1182578
• Log P: 4.4956756
• Molar Refractivity: 122.1114 cm^3
• Polarizability: 48.89735 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.4931579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.497422

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds