5-[(4-{[2-(4-Methoxyphenyl)-2-oxoethoxy]carbonyl}phenyl)amino]-5-oxopentanoic acid , CAS No.774557-91-4

CAS: 774557-91-4 Cat. No.: M1285601 PubChem CID: 1218839

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=C(C=C2)NC(=O)CCCC(=O)O
• IUPAC Name: 5-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylanilino]-5-oxopentanoic acid
• InChIKey: XYYXILGFQAJHEK-UHFFFAOYSA-N
• INCHI: 1S/C21H21NO7/c1-28-17-11-7-14(8-12-17)18(23)13-29-21(27)15-5-9-16(10-6-15)22-19(24)3-2-4-20(25)26/h5-12H,2-4,13H2,1H3,(H,22,24)(H,25,26)
• Isomeric SMILES: COC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=C(C=C2)NC(=O)CCCC(=O)O
• PubChem CID: 1218839

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: Alkyl-phenylketones Benzoic acid esters Anilides Phenoxy compounds Anisoles Aryl alkyl ketones Benzoyl derivatives Methoxybenzenes N-arylamides Alkyl aryl ethers Dicarboxylic acids and derivatives Fatty amides Carboxylic acid esters Secondary carboxylic acid amides Carboxylic acids Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acylaminobenzoic acid or derivatives - Benzoate ester - Anilide - Phenylketone - Phenol ether - N-arylamide - Aryl ketone - Aryl alkyl ketone - Benzoyl - Anisole - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Dicarboxylic acid or derivatives - Fatty acyl - Fatty amide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Ketone - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic 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: 399.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 399.132 Da
• Monoisotopic Mass: 399.132 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 576.000
• 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