3-[3-acetyl-5-(4-methoxyphenyl)-2-methyl-1H-pyrrol-1-yl]propanoic acid , CAS No.913837-62-4

CAS: 913837-62-4 Cat. No.: A1018728 Peso molecular: 301.340

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(N1CCC(=O)O)C2=CC=C(C=C2)OC)C(=O)C
• IUPAC Name: 3-[3-acetyl-5-(4-methoxyphenyl)-2-methylpyrrol-1-yl]propanoic acid
• InChIKey: VVUMIWJHGFWKAR-UHFFFAOYSA-N
• INCHI: 1S/C17H19NO4/c1-11-15(12(2)19)10-16(18(11)9-8-17(20)21)13-4-6-14(22-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H,20,21)
• Peso molecular: 301.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aryl alkyl ketones Anisoles Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Ketone - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 301.340 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 301.131 Da
• Monoisotopic Mass: 301.131 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 403.000
• 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