Ozagrel methyl ester , CAS No.866157-50-8

CAS: 866157-50-8 Cat. No.: O1012549 PubChem CID: 13045374

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C=CC1=CC=C(C=C1)CN2C=CN=C2
• IUPAC Name: methyl (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
• InChIKey: FTLRFDGBBQSQMJ-VOTSOKGWSA-N
• INCHI: 1S/C14H14N2O2/c1-18-14(17)7-6-12-2-4-13(5-3-12)10-16-9-8-15-11-16/h2-9,11H,10H2,1H3/b7-6+
• Isomeric SMILES: COC(=O)/C=C/C1=CC=C(C=C1)CN2C=CN=C2
• PubChem CID: 13045374

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Styrenes Imidazolyl carboxylic acids and derivatives Fatty acid esters N-substituted imidazoles Methyl esters Heteroaromatic compounds Enoate esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid ester - Imidazolyl carboxylic acid derivative - Styrene - Fatty acid ester - Fatty acyl - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Azole - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Imidazole - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• 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: 242.270 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 242.106 Da
• Monoisotopic Mass: 242.106 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 296.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1