Diethyl 2-[(2,5-dimethoxyanilino)methylene]malonate , CAS No.26833-01-2

CAS: 26833-01-2 Cat. No.: D1287026 Molecular Weight: 323.34 PubChem CID: 3570142

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CNC1=C(C=CC(=C1)OC)OC)C(=O)OCC
• IUPAC Name: diethyl 2-[(2,5-dimethoxyanilino)methylidene]propanedioate
• InChIKey: LAFULEGDASYFDP-UHFFFAOYSA-N
• INCHI: 1S/C16H21NO6/c1-5-22-15(18)12(16(19)23-6-2)10-17-13-9-11(20-3)7-8-14(13)21-4/h7-10,17H,5-6H2,1-4H3
• Isomeric SMILES: CCOC(=O)C(=CNC1=C(C=CC(=C1)OC)OC)C(=O)OCC
• PubChem CID: 3570142
• Molecular Weight: 323.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Methoxyanilines Aminophenyl ethers Phenoxy compounds Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Enamines Allylamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-dimethoxybenzene - Dimethoxybenzene - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Carboxylic acid ester - Allylamine - Ether - Enamine - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Amine - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 323.340 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 323.137 Da
• Monoisotopic Mass: 323.137 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 23
• 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