3-(4-Ethoxyanilino)-1-(3-nitrophenyl)-1-propanone , CAS No.477320-03-9

CAS: 477320-03-9 Cat. No.: E1230826 Molecular Weight: 314.34 EC Number: 646-611-1 PubChem CID: 4167895

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)NCCC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: 3-(4-ethoxyanilino)-1-(3-nitrophenyl)propan-1-one
• InChIKey: HASKCLGWNBZICV-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2O4/c1-2-23-16-8-6-14(7-9-16)18-11-10-17(20)13-4-3-5-15(12-13)19(21)22/h3-9,12,18H,2,10-11H2,1H3
• Isomeric SMILES: CCOC1=CC=C(C=C1)NCCC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• PubChem CID: 4167895
• Molecular Weight: 314.34

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: Aminophenyl ethers Nitrobenzenes Aniline and substituted anilines Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Phenoxy compounds Phenylalkylamines Secondary alkylarylamines Alkyl aryl ethers Beta-amino ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aminophenyl ether - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - Phenylalkylamine - Aniline or substituted anilines - Aryl alkyl ketone - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Beta-aminoketone - Benzenoid - Organic nitro compound - C-nitro compound - Secondary amine - Organic oxoazanium - Ether - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic salt - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic nitrogen compound - 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: 314.340 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 314.127 Da
• Monoisotopic Mass: 314.127 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 389.000
• 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