Ethyl 4-[3-(morpholinomethyl)phenyl]-4-oxobutyrate , CAS No.898792-44-4

CAS: 898792-44-4 Cat. No.: E974977 Molecular Weight: 305.374 PubChem CID: 24724719

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCC(=O)C1=CC=CC(=C1)CN2CCOCC2
• IUPAC Name: ethyl 4-[3-(morpholin-4-ylmethyl)phenyl]-4-oxobutanoate
• InChIKey: REEIZVUHKJZQFP-UHFFFAOYSA-N
• INCHI: 1S/C17H23NO4/c1-2-22-17(20)7-6-16(19)15-5-3-4-14(12-15)13-18-8-10-21-11-9-18/h3-5,12H,2,6-11,13H2,1H3
• Isomeric SMILES: CCOC(=O)CCC(=O)C1=CC=CC(=C1)CN2CCOCC2
• PubChem CID: 24724719
• Molecular Weight: 305.374

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 Aryl alkyl ketones Phenylmethylamines Benzoyl derivatives Benzylamines Gamma-keto acids and derivatives Aralkylamines Fatty acid esters Morpholines Amino acids and derivatives Carboxylic acid esters Trialkylamines Dialkyl ethers Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Benzylamine - Gamma-keto acid - Aryl alkyl ketone - Phenylmethylamine - Fatty acid ester - Aralkylamine - Monocyclic benzene moiety - Fatty acyl - Keto acid - Benzenoid - Morpholine - Oxazinane - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic 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: 305.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 305.163 Da
• Monoisotopic Mass: 305.163 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 366.000
• 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