4-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)butanoic acid

• ChemBase ID: 185139
• Molecular Formular: C25H25NO8
• Molecular Mass: 467.4679
• Monoisotopic Mass: 467.15801677
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCCCC(=O)O)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C)NCCCC(=O)O
• InChI: InChI=1S/C25H25NO8/c1-15-24(16-5-8-19-21(12-16)32-11-3-10-31-19)25(30)18-7-6-17(13-20(18)34-15)33-14-22(27)26-9-2-4-23(28)29/h5-8,12-13H,2-4,9-11,14H2,1H3,(H,26,27)(H,28,29)
• InChIKey: JVBYXBAFBADJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetamido)butanoic acid

Database IDs

• PubChem SID: 164241049
• PubChem CID: 1794695

CALCULATED PROPERTIES

• Acid pKa: 3.7618973
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.11443281
• LogD (pH = 7.4): -1.426031
• Log P: 1.8534361
• Molar Refractivity: 122.1878 cm^3
• Polarizability: 46.784237 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds