methyl (2E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]acrylate - ≥97% , CAS No.696646-07-8

CAS: 696646-07-8 Cat. No.: M949330 PubChem CID: 5818240

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=CC(=C1)C=CC(=O)OC)OCC(=O)N
• IUPAC Name: methyl (E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoate
• InChIKey: OTRJBPZTVHNGNO-FNORWQNLSA-N
• INCHI: 1S/C14H17NO5/c1-3-19-12-8-10(5-7-14(17)18-2)4-6-11(12)20-9-13(15)16/h4-8H,3,9H2,1-2H3,(H2,15,16)/b7-5+
• Isomeric SMILES: CCOC1=C(C=CC(=C1)/C=C/C(=O)OC)OCC(=O)N
• PubChem CID: 5818240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters Styrenes Phenoxy compounds Phenol ethers Fatty acid esters Alkyl aryl ethers Methyl esters Enoate esters Primary carboxylic acid amides Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Coumaric acid or derivatives - Cinnamic acid ester - Phenoxy compound - Phenol ether - Styrene - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Carboxamide group - Primary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 279.290 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 279.111 Da
• Monoisotopic Mass: 279.111 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 355.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1