methyl 3-(4-isopropylphenyl)-3-(1H-pyrrol-1-yl)propanoate , CAS No.477850-23-0

CAS: 477850-23-0 Cat. No.: M965598 Peso molecular: 271.36 PubChem CID: 2766044

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=CC=C(C=C1)C(CC(=O)OC)N2C=CC=C2
• IUPAC Name: methyl 3-(4-propan-2-ylphenyl)-3-pyrrol-1-ylpropanoate
• InChIKey: SXYLUXYGBGGRPG-UHFFFAOYSA-N
• INCHI: 1S/C17H21NO2/c1-13(2)14-6-8-15(9-7-14)16(12-17(19)20-3)18-10-4-5-11-18/h4-11,13,16H,12H2,1-3H3
• Isómeros SMILES: CC(C)C1=CC=C(C=C1)C(CC(=O)OC)N2C=CC=C2
• PubChem CID: 2766044
• Peso molecular: 271.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes Fatty acid esters Substituted pyrroles Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Cumene - Phenylpropane - Fatty acid ester - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Fatty acyl - Methyl ester - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic 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: 271.350 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 271.157 Da
• Monoisotopic Mass: 271.157 Da
• Topological Polar Surface Area: 31.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 302.000
• 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