Ethyl 4-(4-methoxy-3-nitrophenyl)-4-oxobutyrate , CAS No.898758-89-9

CAS: 898758-89-9 Cat. No.: E1243360 Molecular Weight: 281.264 PubChem CID: 24727623

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCC(=O)C1=CC(=C(C=C1)OC)[N+](=O)[O-]
• IUPAC Name: ethyl 4-(4-methoxy-3-nitrophenyl)-4-oxobutanoate
• InChIKey: ZWCYYJDMELCTCR-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO6/c1-3-20-13(16)7-5-11(15)9-4-6-12(19-2)10(8-9)14(17)18/h4,6,8H,3,5,7H2,1-2H3
• Isomeric SMILES: CCOC(=O)CCC(=O)C1=CC(=C(C=C1)OC)[N+](=O)[O-]
• PubChem CID: 24727623
• Molecular Weight: 281.264

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Nitrophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Gamma-keto acids and derivatives Methoxybenzenes Alkyl aryl ethers Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic salts Organic zwitterions Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenyl ether - Butyrophenone - Methoxyaniline - Nitrobenzene - Anisole - Phenoxy compound - Nitroaromatic compound - Benzoyl - Gamma-keto acid - Methoxybenzene - Phenol ether - Aryl alkyl ketone - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Keto acid - Fatty acyl - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic zwitterion - Organic oxide - Organic nitrogen compound - Organic salt - Organonitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 281.260 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 281.09 Da
• Monoisotopic Mass: 281.09 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 364.000
• 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