(2E)-3-{4-methoxy-6-[2-(N-methylacetamido)ethyl]-2H-1,3-benzodioxol-5-yl}prop-2-enoic acid

• ChemBase ID: 198605
• Molecular Formular: C16H19NO6
• Molecular Mass: 321.32516
• Monoisotopic Mass: 321.12123733
• SMILES: c12c(c(/C=C/C(=O)O)c(cc1OCO2)CCN(C(=O)C)C)OC
• Canonical SMILES: COc1c(/C=C/C(=O)O)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C16H19NO6/c1-10(18)17(2)7-6-11-8-13-16(23-9-22-13)15(21-3)12(11)4-5-14(19)20/h4-5,8H,6-7,9H2,1-3H3,(H,19,20)/b5-4+
• InChIKey: KMRVVQUINPTIPM-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-methoxy-6-[2-(N-methylacetamido)ethyl]-2H-1,3-benzodioxol-5-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-methoxy-6-[2-(N-methylacetamido)ethyl]-2H-1,3-benzodioxol-5-yl}prop-2-enoic acid

Database IDs

• PubChem SID: 164254515
• PubChem CID: 907781

CALCULATED PROPERTIES

• Acid pKa: 3.618856
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.81858146
• LogD (pH = 7.4): -2.277772
• Log P: 1.0586008
• Molar Refractivity: 82.8589 cm^3
• Polarizability: 31.6784 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds