2-[2-Oxo-2-(2,2,4,7-tetramethyl-2H-quinolin-1-yl)-ethyl]-isoindole-1,3-dione , CAS No.300730-85-2

CAS: 300730-85-2 Cat. No.: O1263593 Molecular Weight: 374.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)C(=CC(N2C(=O)CN3C(=O)C4=CC=CC=C4C3=O)(C)C)C
• IUPAC Name: 2-[2-oxo-2-(2,2,4,7-tetramethylquinolin-1-yl)ethyl]isoindole-1,3-dione
• InChIKey: YOBICTIUJNPHJL-UHFFFAOYSA-N
• INCHI: 1S/C23H22N2O3/c1-14-9-10-16-15(2)12-23(3,4)25(19(16)11-14)20(26)13-24-21(27)17-7-5-6-8-18(17)22(24)28/h5-12H,13H2,1-4H3
• Molecular Weight: 374.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Phthalimides Hydroquinolines Alpha amino acids and derivatives Isoindoles N-substituted carboxylic acid imides Benzenoids Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Dihydroquinolone - Alpha-amino acid or derivatives - Dihydroquinoline - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone 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: 374.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 374.163 Da
• Monoisotopic Mass: 374.163 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 701.000
• 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