(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-{[4-(2-methylpropoxy)phenyl]formamido}prop-2-enoic acid

• ChemBase ID: 182347
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: C(=C\c1cc2c(OCO2)cc1)(/NC(=O)c1ccc(OCC(C)C)cc1)\C(=O)O
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)N/C(=C/c1ccc2c(c1)OCO2)/C(=O)O)C
• InChI: InChI=1S/C21H21NO6/c1-13(2)11-26-16-6-4-15(5-7-16)20(23)22-17(21(24)25)9-14-3-8-18-19(10-14)28-12-27-18/h3-10,13H,11-12H2,1-2H3,(H,22,23)(H,24,25)/b17-9+
• InChIKey: XILQAKHRDQLJSJ-RQZCQDPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-{[4-(2-methylpropoxy)phenyl]formamido}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-{[4-(2-methylpropoxy)phenyl]formamido}prop-2-enoic acid

Database IDs

• PubChem SID: 164238257
• PubChem CID: 1753590

CALCULATED PROPERTIES

• Acid pKa: 3.0239868
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.922468
• LogD (pH = 7.4): -0.108540714
• Log P: 3.3631341
• Molar Refractivity: 102.7734 cm^3
• Polarizability: 39.16156 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds