(E)-3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzisoxazol-5-yl]-2-propen-1-one , CAS No.383147-84-0

CAS: 383147-84-0 Cat. No.: E1230039 Molecular Weight: 310.33 PubChem CID: 1491614

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C1=CC2=C(ON=C2C=C1)C3=CC(=CC=C3)F
• IUPAC Name: (E)-3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
• InChIKey: VGHZNGUSIBINBU-CMDGGOBGSA-N
• INCHI: 1S/C18H15FN2O2/c1-21(2)9-8-17(22)12-6-7-16-15(11-12)18(23-20-16)13-4-3-5-14(19)10-13/h3-11H,1-2H3/b9-8+
• Isomeric SMILES: CN(C)/C=C/C(=O)C1=CC2=C(ON=C2C=C1)C3=CC(=CC=C3)F
• PubChem CID: 1491614
• Molecular Weight: 310.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Aryl ketones
• Alternative Parents: Fluorobenzenes Aryl fluorides Vinylogous amides Acryloyl compounds Isoxazoles Heteroaromatic compounds Enones Trialkylamines Oxacyclic compounds Allylamines Azacyclic compounds Enamines Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Azole - Heteroaromatic compound - Enone - Vinylogous amide - Alpha,beta-unsaturated ketone - Isoxazole - Tertiary aliphatic amine - Tertiary amine - Allylamine - Enamine - Oxacycle - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 310.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 310.112 Da
• Monoisotopic Mass: 310.112 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 454.000
• 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