N-(4-chlorophenyl)-3-(5-ethylfuran-2-yl)propanamide , CAS No.801227-68-9

CAS: 801227-68-9 Cat. No.: N981355 Molecular Weight: 277.740

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(O1)CCC(=O)NC2=CC=C(C=C2)Cl
• IUPAC Name: N-(4-chlorophenyl)-3-(5-ethylfuran-2-yl)propanamide
• InChIKey: BFGBIOSVUMKPOD-UHFFFAOYSA-N
• INCHI: 1S/C15H16ClNO2/c1-2-13-7-8-14(19-13)9-10-15(18)17-12-5-3-11(16)4-6-12/h3-8H,2,9-10H2,1H3,(H,17,18)
• Molecular Weight: 277.740

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Heterocyclic fatty acids
          • Level6 Furanoid fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Heterocyclic fatty acids
• Direct Parent: Furanoid fatty acids
• Alternative Parents: Anilides N-arylamides Chlorobenzenes Fatty amides Aryl chlorides Heteroaromatic compounds Furans Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furanoid fatty acid - Anilide - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty amide - Benzenoid - Heteroaromatic compound - Furan - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic 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: 277.740 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 277.087 Da
• Monoisotopic Mass: 277.087 Da
• Topological Polar Surface Area: 42.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 290.000
• 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