Ethyl 3-cyano-3-(4-methoxyphenyl)-2-oxopropanoate - ≥98% , CAS No.41339-41-7

CAS: 41339-41-7 Cat. No.: E929094 Molecular Weight: 247.250

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)C(C#N)C1=CC=C(C=C1)OC
• IUPAC Name: ethyl 3-cyano-3-(4-methoxyphenyl)-2-oxopropanoate
• InChIKey: DOTCROZEXDRIFU-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO4/c1-3-18-13(16)12(15)11(8-14)9-4-6-10(17-2)7-5-9/h4-7,11H,3H2,1-2H3
• Molecular Weight: 247.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpyruvic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpyruvic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyruvic acid derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Fatty acid esters Alkyl aryl ethers Alpha-keto acids and derivatives Ketones Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpyruvate - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Fatty acid ester - Alpha-keto acid - Keto acid - Fatty acyl - Carboxylic acid ester - Ketone - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Cyanide - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic 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: 247.250 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 247.084 Da
• Monoisotopic Mass: 247.084 Da
• Topological Polar Surface Area: 76.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 349.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1