3-(4-methylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid , CAS No.439095-70-2

CAS: 439095-70-2 Cat. No.: M1314621 Molecular Weight: 295.3 PubChem CID: 2764537

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(CC(=O)O)N2CC3=CC=CC=C3C2=O
• IUPAC Name: 3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
• InChIKey: LVVQDBRGDIYKFU-UHFFFAOYSA-N
• INCHI: 1S/C18H17NO3/c1-12-6-8-13(9-7-12)16(10-17(20)21)19-11-14-4-2-3-5-15(14)18(19)22/h2-9,16H,10-11H2,1H3,(H,20,21)
• Isomeric SMILES: CC1=CC=C(C=C1)C(CC(=O)O)N2CC3=CC=CC=C3C2=O
• PubChem CID: 2764537
• Molecular Weight: 295.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Isoindoles Indoles Toluenes Tertiary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - 3-phenylpropanoic-acid - Isoindolone - Indole - Isoindoline - Isoindole - Isoindole or derivatives - Toluene - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 295.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 295.121 Da
• Monoisotopic Mass: 295.121 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 428.000
• 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