(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl N-(4-chlorophenyl)carbamate , CAS No.865659-22-9

CAS: 865659-22-9 Cat. No.: H1244764 Molecular Weight: 295.68 PubChem CID: 1474736

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=O)OCC2=CC(=O)C(=CO2)O)Cl
• IUPAC Name: (5-hydroxy-4-oxopyran-2-yl)methyl N-(4-chlorophenyl)carbamate
• InChIKey: WNPQXZVFGRQTDC-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClNO5/c14-8-1-3-9(4-2-8)15-13(18)20-6-10-5-11(16)12(17)7-19-10/h1-5,7,17H,6H2,(H,15,18)
• Isomeric SMILES: C1=CC(=CC=C1NC(=O)OCC2=CC(=O)C(=CO2)O)Cl
• PubChem CID: 1474736
• Molecular Weight: 295.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Pyranones and derivatives Chlorobenzenes Aryl chlorides Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Cyclic ketones Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Chlorobenzene - Halobenzene - Pyranone - Aryl chloride - Aryl halide - Pyran - Heteroaromatic compound - Carbamic acid ester - Carbonic acid derivative - Cyclic ketone - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 295.670 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 295.025 Da
• Monoisotopic Mass: 295.025 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 452.000
• 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