(4-Oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate , CAS No.299952-11-7

CAS: 299952-11-7 Cat. No.: O1292790 Molecular Weight: 323.34 PubChem CID: 3769560

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCC1=CC2=C(C=C1OC(=O)C)OC=C(C2=O)C3=CC=CC=N3
• IUPAC Name: (4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate
• InChIKey: MHZPOYOBXRFTNM-UHFFFAOYSA-N
• INCHI: 1S/C19H17NO4/c1-3-6-13-9-14-18(10-17(13)24-12(2)21)23-11-15(19(14)22)16-7-4-5-8-20-16/h4-5,7-11H,3,6H2,1-2H3
• Isomeric SMILES: CCCC1=CC2=C(C=C1OC(=O)C)OC=C(C2=O)C3=CC=CC=N3
• PubChem CID: 3769560
• Molecular Weight: 323.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives Pyridines and derivatives Benzenoids Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Pyranone - Pyran - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one 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: 323.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 323.116 Da
• Monoisotopic Mass: 323.116 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 515.000
• 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