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

• ChemBase ID: 212313
• Molecular Formular: C21H17NO8
• Molecular Mass: 411.36158
• Monoisotopic Mass: 411.09541651
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OCC(=O)NCCC(=O)O)cc2
• Canonical SMILES: O=C(COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O)NCCC(=O)O
• InChI: InChI=1S/C21H17NO8/c23-19(22-6-5-20(24)25)10-27-13-2-3-14-16(9-13)30-18(21(14)26)8-12-1-4-15-17(7-12)29-11-28-15/h1-4,7-9H,5-6,10-11H2,(H,22,23)(H,24,25)/b18-8-
• InChIKey: SRZAOKQEAUIUCD-LSCVHKIXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268223
• PubChem CID: 6532944

CALCULATED PROPERTIES

• Acid pKa: 3.514151
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.7005164
• LogD (pH = 7.4): -2.0935616
• Log P: 1.2775493
• Molar Refractivity: 102.8639 cm^3
• Polarizability: 39.468838 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds