ethyl 2-amino-4-(4-chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate , CAS No.107752-88-5

CAS: 107752-88-5 Cat. No.: E1025772 Peso molecular: 347.8 PubChem CID: 2767688

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(OC2=C(C1C3=CC=C(C=C3)Cl)C(=O)CCC2)N
• IUPAC Name: ethyl 2-amino-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• InChIKey: NAOZUHXAJDKWOV-UHFFFAOYSA-N
• INCHI: 1S/C18H18ClNO4/c1-2-23-18(22)16-14(10-6-8-11(19)9-7-10)15-12(21)4-3-5-13(15)24-17(16)20/h6-9,14H,2-5,20H2,1H3
• Isómeros SMILES: CCOC(=O)C1=C(OC2=C(C1C3=CC=C(C=C3)Cl)C(=O)CCC2)N
• PubChem CID: 2767688
• Peso molecular: 347.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Cyclohexenones Pyrans Aryl chlorides Vinylogous esters Vinylogous amides Enoate esters Ketene acetals Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chlorobenzene - Cyclohexenone - Aryl chloride - Aryl halide - Pyran - Vinylogous ester - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ketene acetal or derivatives - Ketone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene 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

Propiedades químicas y físicas

• Peso molecular: 347.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 347.092 Da
• Monoisotopic Mass: 347.092 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 602.000
• 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