5-(3,4-Dimethoxyphenyl)hydantoin , CAS No.74038-69-0

CAS: 74038-69-0 Cat. No.: D1291747 Molecular Weight: 236.22

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2C(=O)NC(=O)N2)OC
• IUPAC Name: 5-(3,4-dimethoxyphenyl)imidazolidine-2,4-dione
• InChIKey: DAQRVONEYVCTSF-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O4/c1-16-7-4-3-6(5-8(7)17-2)9-10(14)13-11(15)12-9/h3-5,9H,1-2H3,(H2,12,13,14,15)
• Molecular Weight: 236.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins
              • Level8 Phenylhydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Phenylimidazolidines Dimethoxybenzenes Alpha amino acids and derivatives Phenoxy compounds Anisoles 5-monosubstituted hydantoins N-acyl ureas Alkyl aryl ethers Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylhydantoin - Phenylimidazolidine - O-dimethoxybenzene - Dimethoxybenzene - Alpha-amino acid or derivatives - Phenoxy compound - Methoxybenzene - 5-monosubstituted hydantoin - Phenol ether - Anisole - Ureide - N-acyl urea - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Dicarboximide - Urea - Carbonic acid derivative - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl 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: 236.220 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 236.08 Da
• Monoisotopic Mass: 236.08 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 321.000
• 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