ethyl 2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate , CAS No.326919-69-1

CAS: 326919-69-1 Cat. No.: E958359 Molecular Weight: 365.79 PubChem CID: 2767704

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(OC2=C(C1C3=C(C=CC=C3Cl)F)C(=O)CCC2)N
• IUPAC Name: ethyl 2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• InChIKey: YZNSMLMTNLXMAW-UHFFFAOYSA-N
• INCHI: 1S/C18H17ClFNO4/c1-2-24-18(23)16-15(13-9(19)5-3-6-10(13)20)14-11(22)7-4-8-12(14)25-17(16)21/h3,5-6,15H,2,4,7-8,21H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(OC2=C(C1C3=C(C=CC=C3Cl)F)C(=O)CCC2)N
• PubChem CID: 2767704
• Molecular Weight: 365.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Chlorobenzenes Cyclohexenones Pyrans Aryl chlorides Aryl fluorides Vinylogous esters Vinylogous amides Enoate esters Ketene acetals Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organopnictogen compounds Monoalkylamines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chlorobenzene - Cyclohexenone - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Pyran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Vinylogous ester - Carboxylic acid ester - Ketene acetal or derivatives - Ketone - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Primary aliphatic amine - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 365.800 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 365.083 Da
• Monoisotopic Mass: 365.083 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 645.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1