3-(2,4-difluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid , CAS No.860784-48-1

CAS: 860784-48-1 Cat. No.: D973970 Peso molecular: 317.29 PubChem CID: 2768470

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C2=CC=CC=C2C(=O)N1C(CC(=O)O)C3=C(C=C(C=C3)F)F
• IUPAC Name: 3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
• InChIKey: XZQQAOJZOYGXFF-UHFFFAOYSA-N
• INCHI: 1S/C17H13F2NO3/c18-11-5-6-13(14(19)7-11)15(8-16(21)22)20-9-10-3-1-2-4-12(10)17(20)23/h1-7,15H,8-9H2,(H,21,22)
• Isómeros SMILES: C1C2=CC=CC=C2C(=O)N1C(CC(=O)O)C3=C(C=C(C=C3)F)F
• PubChem CID: 2768470
• Peso molecular: 317.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: Phenylpropanoic acids Isoindolones Indoles Isoindoles Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - 3-phenylpropanoic-acid - Isoindolone - Indole - Isoindoline - Isoindole - Isoindole or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organohalogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
• 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: 317.290 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 317.086 Da
• Monoisotopic Mass: 317.086 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 473.000
• 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