methyl 3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoate , CAS No.383148-35-4

CAS: 383148-35-4 Cat. No.: M974149 Peso molecular: 313.33 PubChem CID: 3714372

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)CC(C1=CC=CC=C1F)N2CC3=CC=CC=C3C2=O
• IUPAC Name: methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
• InChIKey: QQFNXMOJGVQQOZ-UHFFFAOYSA-N
• INCHI: 1S/C18H16FNO3/c1-23-17(21)10-16(14-8-4-5-9-15(14)19)20-11-12-6-2-3-7-13(12)18(20)22/h2-9,16H,10-11H2,1H3
• Isómeros SMILES: COC(=O)CC(C1=CC=CC=C1F)N2CC3=CC=CC=C3C2=O
• PubChem CID: 3714372
• Peso molecular: 313.33

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: Isoindolones Indoles Isoindoles Fatty acid esters Fluorobenzenes Aryl fluorides Methyl esters Tertiary carboxylic acid amides Lactams Azacyclic compounds Monocarboxylic acids and derivatives Organofluorides Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Isoindolone - Indole - Isoindoline - Isoindole - Isoindole or derivatives - Fatty acid ester - Fluorobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl fluoride - Aryl halide - Fatty acyl - Methyl ester - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organohalogen compound - Organic oxide - Hydrocarbon derivative - 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: 313.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 313.111 Da
• Monoisotopic Mass: 313.111 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 456.000
• 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