F1189-0016 , CAS No.5628-31-9

CAS: 5628-31-9 Cat. No.: F1005133 Formula: C₁₈H₁₉NO₄ Peso molecolare: 313.300

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3CC=C(CC3C2=O)C

IUPAC Name

ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

InChIKey

RHQNHNCJJDZFBL-UHFFFAOYSA-N

INCHI

1S/C18H19NO4/c1-3-23-18(22)12-5-7-13(8-6-12)19-16(20)14-9-4-11(2)10-15(14)17(19)21/h4-8,14-15H,3,9-10H2,1-2H3

Peso molecolare

313.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phenylpyrrolidines Benzoic acid esters Isoindolones Isoindoles Benzoyl derivatives Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyrroles Dicarboximides Carboxylic acid esters Lactams Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 1-phenylpyrrolidine - Benzoate ester - Isoindolone - Isoindole or derivatives - Isoindoline - Isoindole - Benzoyl - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Pyrrole - Dicarboximide - Carboxylic acid imide - Pyrrolidine - Lactam - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 313.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 313.131 Da
• Monoisotopic Mass: 313.131 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 545.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1