2,2-((2-Hydroxypropane-1,3-diyl)bis(oxy-4,1-phenylene))diacetamide - ≥95% , CAS No.141650-31-9

CAS: 141650-31-9 Cat. No.: H964686 Molecular Weight: 358.39 EC Number: 641-555-4 PubChem CID: 22296373

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CC(=O)N)OCC(COC2=CC=C(C=C2)CC(=O)N)O
• IUPAC Name: 2-[4-[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropoxy]phenyl]acetamide
• InChIKey: RJTRBVLDVHIXNJ-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2O5/c20-18(23)9-13-1-5-16(6-2-13)25-11-15(22)12-26-17-7-3-14(4-8-17)10-19(21)24/h1-8,15,22H,9-12H2,(H2,20,23)(H2,21,24)
• Isomeric SMILES: C1=CC(=CC=C1CC(=O)N)OCC(COC2=CC=C(C=C2)CC(=O)N)O
• PubChem CID: 22296373
• Molecular Weight: 358.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Secondary alcohols Primary carboxylic acid amides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetamide - Phenoxy compound - Phenol ether - Alkyl aryl ether - Carboxamide group - Primary carboxylic acid amide - Secondary alcohol - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
• 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: 358.400 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 358.153 Da
• Monoisotopic Mass: 358.153 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 26
• 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