diethyl 2-{[4-(1H-imidazol-1-yl)phenyl]methylene}malonate - ≥90% , CAS No.147471-14-5

CAS: 147471-14-5 Cat. No.: D981713 Molecular Weight: 314.34 PubChem CID: 3296286

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CC1=CC=C(C=C1)N2C=CN=C2)C(=O)OCC
• IUPAC Name: diethyl 2-[(4-imidazol-1-ylphenyl)methylidene]propanedioate
• InChIKey: COWHYAVISGJLBW-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2O4/c1-3-22-16(20)15(17(21)23-4-2)11-13-5-7-14(8-6-13)19-10-9-18-12-19/h5-12H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(=CC1=CC=C(C=C1)N2C=CN=C2)C(=O)OCC
• PubChem CID: 3296286
• Molecular Weight: 314.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Phenylimidazoles Imidazolyl carboxylic acids and derivatives Fatty acid esters N-substituted imidazoles Dicarboxylic acids and derivatives Benzene and substituted derivatives Heteroaromatic compounds Enoate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid ester - 1-phenylimidazole - Imidazolyl carboxylic acid derivative - Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - N-substituted imidazole - Benzenoid - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Heteroaromatic compound - Azole - Imidazole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• 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: 314.340 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 314.127 Da
• Monoisotopic Mass: 314.127 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 422.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1