1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorobenzyl)-4-hydroxy-2(1H)-pyridinone , CAS No.477869-82-2

CAS: 477869-82-2 Cat. No.: B994716 Molecular Weight: 387.79 PubChem CID: 54693096

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)CN3C=CC(=C(C3=O)CC4=C(C=CC=C4Cl)F)O
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypyridin-2-one
• InChIKey: KZRHTEDXYCBVHD-UHFFFAOYSA-N
• INCHI: 1S/C20H15ClFNO4/c21-15-2-1-3-16(22)13(15)9-14-17(24)6-7-23(20(14)25)10-12-4-5-18-19(8-12)27-11-26-18/h1-8,24H,9-11H2
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)CN3C=CC(=C(C3=O)CC4=C(C=CC=C4Cl)F)O
• PubChem CID: 54693096
• Molecular Weight: 387.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Chlorobenzenes Dihydropyridines Fluorobenzenes Hydroxypyridines Pyridinones Aryl fluorides Aryl chlorides Heteroaromatic compounds Vinylogous acids Lactams Azacyclic compounds Oxacyclic compounds Acetals Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Halobenzene - Fluorobenzene - Pyridinone - Dihydropyridine - Chlorobenzene - Hydroxypyridine - Pyridine - Hydropyridine - Benzenoid - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Vinylogous acid - Heteroaromatic compound - Lactam - Acetal - Oxacycle - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 387.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 387.067 Da
• Monoisotopic Mass: 387.067 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 639.000
• 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