3-(5-(3-Chlorophenyl)-2-furyl)-1-(2-furyl)-2-propen-1-one , CAS No.304896-62-6

CAS: 304896-62-6 Cat. No.: C974264 Peso molecular: 298.700 Número EC: 684-022-1

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)Cl)C2=CC=C(O2)/C=C/C(=O)C3=CC=CO3
• IUPAC Name: (E)-3-[5-(3-chlorophenyl)furan-2-yl]-1-(furan-2-yl)prop-2-en-1-one
• InChIKey: LIQCKFSQJSYYJW-SOFGYWHQSA-N
• INCHI: 1S/C17H11ClO3/c18-13-4-1-3-12(11-13)16-9-7-14(21-16)6-8-15(19)17-5-2-10-20-17/h1-11H/b8-6+
• Peso molecular: 298.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Aryl ketones
• Alternative Parents: Chlorobenzenes Aryl chlorides Heteroaromatic compounds Furans Enones Acryloyl compounds Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Enone - Furan - Oxacycle - Organoheterocyclic compound - Aldehyde - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl 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

Propiedades químicas y físicas

• Peso molecular: 298.700 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 298.04 Da
• Monoisotopic Mass: 298.04 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 395.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1