prop-2-yn-1-yl 4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoate , CAS No.295807-38-4

CAS: 295807-38-4 Cat. No.: P956468 Molecular Weight: 321.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C#CCOC(=O)CCCN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O
• IUPAC Name: prop-2-ynyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
• InChIKey: QTOXJJMRQGIBPL-UHFFFAOYSA-N
• INCHI: 1S/C19H15NO4/c1-2-12-24-16(21)10-5-11-20-18(22)14-8-3-6-13-7-4-9-15(17(13)14)19(20)23/h1,3-4,6-9H,5,10-12H2
• Molecular Weight: 321.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Fatty acid esters N-substituted carboxylic acid imides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Acetylides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - Fatty acid ester - Fatty acyl - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxylic acid ester - Carboxylic acid derivative - Acetylide - Azacycle - Monocarboxylic acid or derivatives - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 321.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 321.1 Da
• Monoisotopic Mass: 321.1 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 545.000
• 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