(2E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid - ≥95% , CAS No.568577-58-2

CAS: 568577-58-2 Cat. No.: E934534 Molecular Weight: 257.279 PubChem CID: 2451326

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCOC1=NC2=CC=CC=C2C=C1C=CC(=O)O
• IUPAC Name: (E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid
• InChIKey: XABXGCZYGRGUEQ-BQYQJAHWSA-N
• INCHI: 1S/C15H15NO3/c1-2-9-19-15-12(7-8-14(17)18)10-11-5-3-4-6-13(11)16-15/h3-8,10H,2,9H2,1H3,(H,17,18)/b8-7+
• Isomeric SMILES: CCCOC1=NC2=CC=CC=C2C=C1/C=C/C(=O)O
• PubChem CID: 2451326
• Molecular Weight: 257.279

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: Quinolones and derivatives
• Alternative Parents: Alkyl aryl ethers Pyridines and derivatives Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinolone - Alkyl aryl ether - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolones and derivatives. These are compounds containing a quinoline moiety which bears 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: 257.279 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 257.105 Da
• Monoisotopic Mass: 257.105 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 329.000
• 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