methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate , CAS No.42974-48-1

CAS: 42974-48-1 Cat. No.: M973426 Peso molecular: 283.280

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC=CC=C1NC2C3=CC=CC=C3C(=O)O2
• IUPAC Name: methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
• InChIKey: KVRBXIHSHXGQAU-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO4/c1-20-15(18)12-8-4-5-9-13(12)17-14-10-6-2-3-7-11(10)16(19)21-14/h2-9,14,17H,1H3
• Peso molecular: 283.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzoic acid esters Aniline and substituted anilines Phenylalkylamines Benzoyl derivatives Secondary alkylarylamines Dicarboxylic acids and derivatives Methyl esters Vinylogous amides Lactones Amino acids and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Benzoate ester - Isobenzofuranone - Phthalide - Benzoic acid or derivatives - Isocoumaran - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Vinylogous amide - Methyl ester - Amino acid or derivatives - Lactone - Carboxylic acid ester - Secondary amine - Oxacycle - Carboxylic acid derivative - Amine - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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: 283.280 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 283.084 Da
• Monoisotopic Mass: 283.084 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 411.000
• 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