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

• ChemBase ID: 199172
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C24H21NO6/c1-3-19(23(27)28)25-22(26)10-16-13(2)15-9-17-18(14-7-5-4-6-8-14)12-30-20(17)11-21(15)31-24(16)29/h4-9,11-12,19H,3,10H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: IIGBMBFMCKGEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC Traditional name: 2-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164255082
• PubChem CID: 3821393

CALCULATED PROPERTIES

• Acid pKa: 3.4025197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3098171
• LogD (pH = 7.4): -0.0072941994
• Log P: 3.3949838
• Molar Refractivity: 112.2528 cm^3
• Polarizability: 45.6307 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