(E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzisoxazol-5-yl]-2-propen-1-one , CAS No.691870-00-5

CAS: 691870-00-5 Cat. No.: E1257146 Molecular Weight: 306.36 PubChem CID: 6051947

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C(=O)C=CN(C)C
• IUPAC Name: (E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
• InChIKey: QBFHLENTAQLOLA-ZHACJKMWSA-N
• INCHI: 1S/C19H18N2O2/c1-13-4-6-14(7-5-13)19-16-12-15(8-9-17(16)20-23-19)18(22)10-11-21(2)3/h4-12H,1-3H3/b11-10+
• Isomeric SMILES: CC1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C(=O)/C=C/N(C)C
• PubChem CID: 6051947
• Molecular Weight: 306.36

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: Toluenes Vinylogous amides Isoxazoles Heteroaromatic compounds Enones Acryloyl compounds Trialkylamines Oxacyclic compounds Enamines Azacyclic compounds Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl ketone - Toluene - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Azole - Enone - Isoxazole - Alpha,beta-unsaturated ketone - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Allylamine - Enamine - Organoheterocyclic compound - Azacycle - Oxacycle - Organic oxide - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - 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: 306.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 306.137 Da
• Monoisotopic Mass: 306.137 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 441.000
• 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