Peliglitazar racemate , CAS No.331744-72-0

CAS: 331744-72-0 Cat. No.: P961560 PubChem CID: 9914951

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C(C)N(CC(=O)O)C(=O)OC4=CC=C(C=C4)OC
• IUPAC Name: 2-[(4-methoxyphenoxy)carbonyl-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid
• InChIKey: CUADMYMMZWFUCY-UHFFFAOYSA-N
• INCHI: 1S/C30H30N2O7/c1-20(32(19-28(33)34)30(35)39-26-15-13-24(36-3)14-16-26)22-9-11-25(12-10-22)37-18-17-27-21(2)38-29(31-27)23-7-5-4-6-8-23/h4-16,20H,17-19H2,1-3H3,(H,33,34)
• Isómeros SMILES: CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C(C)N(CC(=O)O)C(=O)OC4=CC=C(C=C4)OC
• PubChem CID: 9914951

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Alpha amino acids and derivatives Phenoxy compounds 2,4,5-trisubstituted oxazoles Anisoles Methoxybenzenes Alkyl aryl ethers Carbamate esters Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - Alpha-amino acid or derivatives - 2,4,5-trisubstituted 1,3-oxazole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carbamic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
• 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: 530.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 530.205 Da
• Monoisotopic Mass: 530.205 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 760.000
• 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