Etiroxate , CAS No.17365-01-4

CAS: 17365-01-4 Cat. No.: E1355074 Molecular Weight: 818.95 PubChem CID: 65683

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C)(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)N
• IUPAC Name: ethyl 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate
• InChIKey: LWZCMKGGFONJPB-UHFFFAOYSA-N
• INCHI: 1S/C18H17I4NO4/c1-3-26-17(25)18(2,23)8-9-4-13(21)16(14(22)5-9)27-10-6-11(19)15(24)12(20)7-10/h4-7,24H,3,8,23H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(C)(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)N
• PubChem CID: 65683
• Molecular Weight: 818.95

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Alpha amino acids and derivatives Amphetamines and derivatives Phenylpropanes Phenoxy compounds Phenol ethers O-iodophenols Aralkylamines Iodobenzenes Fatty acid esters Aryl iodides Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic oxides Organoiodides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Alpha-amino acid or derivatives - Amphetamine or derivatives - Phenylpropane - Phenoxy compound - 2-halophenol - 2-iodophenol - Phenol ether - Fatty acid ester - Halobenzene - Iodobenzene - Phenol - Aralkylamine - Fatty acyl - Aryl halide - Aryl iodide - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Carbonyl group - Organohalogen compound - Organoiodide - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Primary aliphatic amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Chemical and Physical Properties

• Molecular Weight: 818.900 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 818.734 Da
• Monoisotopic Mass: 818.734 Da
• Topological Polar Surface Area: 81.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 490.000
• 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