4-(2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanoic acid

• ChemBase ID: 211217
• Molecular Formular: C22H19NO8
• Molecular Mass: 425.38816
• Monoisotopic Mass: 425.11106657
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OCC(=O)NCCCC(=O)O)cc2
• Canonical SMILES: O=C(COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O)NCCCC(=O)O
• InChI: InChI=1S/C22H19NO8/c24-20(23-7-1-2-21(25)26)11-28-14-4-5-15-17(10-14)31-19(22(15)27)9-13-3-6-16-18(8-13)30-12-29-16/h3-6,8-10H,1-2,7,11-12H2,(H,23,24)(H,25,26)/b19-9-
• InChIKey: GNDVNOHAIYLOQR-OCKHKDLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy}acetamido)butanoic acid

Database IDs

• PubChem SID: 164267127
• PubChem CID: 16403731

CALCULATED PROPERTIES

• Acid pKa: 3.7502453
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.18405055
• LogD (pH = 7.4): -1.7183167
• Log P: 1.5662105
• Molar Refractivity: 107.6189 cm^3
• Polarizability: 41.295788 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds