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

• ChemBase ID: 205936
• Molecular Formular: C26H24ClNO6
• Molecular Mass: 481.92486
• Monoisotopic Mass: 481.12921517
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CCC)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C26H24ClNO6/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: MLPCEGZRKGNKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261846
• PubChem CID: 4356558

CALCULATED PROPERTIES

• Acid pKa: 3.493154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9587612
• LogD (pH = 7.4): 1.5795994
• Log P: 4.9570184
• Molar Refractivity: 126.6998 cm^3
• Polarizability: 51.104008 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