methyl 4-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}benzoate , CAS No.76491-87-7

CAS: 76491-87-7 Cat. No.: M936929 Molecular Weight: 338.300 EC Number: 150-707-4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)NC(=O)CN2C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: methyl 4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
• InChIKey: VZCQALXZDCNBTM-UHFFFAOYSA-N
• INCHI: 1S/C18H14N2O5/c1-25-18(24)11-6-8-12(9-7-11)19-15(21)10-20-16(22)13-4-2-3-5-14(13)17(20)23/h2-9H,10H2,1H3,(H,19,21)
• Molecular Weight: 338.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phthalimides Alpha amino acids and derivatives Benzoic acid esters Anilides Isoindoles N-arylamides Benzoyl derivatives N-substituted carboxylic acid imides Methyl esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Phthalimide - Alpha-amino acid or derivatives - Benzoate ester - Isoindolone - Isoindole or derivatives - Isoindole - Isoindoline - Anilide - Benzoyl - N-arylamide - Carboxylic acid imide, n-substituted - Methyl ester - Carboxylic acid imide - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 338.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 338.09 Da
• Monoisotopic Mass: 338.09 Da
• Topological Polar Surface Area: 92.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 544.000
• 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