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

• ChemBase ID: 205092
• Molecular Formular: C26H24ClNO6
• Molecular Mass: 481.92486
• Monoisotopic Mass: 481.12921517
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Cl)c2)C)CC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C26H24ClNO6/c1-3-4-5-21(25(30)31)28-24(29)11-18-14(2)17-10-19-20(15-6-8-16(27)9-7-15)13-33-22(19)12-23(17)34-26(18)32/h6-10,12-13,21H,3-5,11H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: IWEFOQSBSSKWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261002
• PubChem CID: 4421871

CALCULATED PROPERTIES

• Acid pKa: 3.5494337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.944062
• LogD (pH = 7.4): 1.5281407
• Log P: 4.888166
• Molar Refractivity: 126.2596 cm^3
• Polarizability: 51.180225 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds