5-[[(2,5-Dimethoxyphenyl)amino]methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione , CAS No.97545-51-2

CAS: 97545-51-2 Cat. No.: D1341641 Molecular Weight: 307.3 PubChem CID: 659997

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(OC(=O)C(=CNC2=C(C=CC(=C2)OC)OC)C(=O)O1)C
• IUPAC Name: 5-[(2,5-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: DIYNLIYFYDWZMS-UHFFFAOYSA-N
• INCHI: 1S/C15H17NO6/c1-15(2)21-13(17)10(14(18)22-15)8-16-11-7-9(19-3)5-6-12(11)20-4/h5-8,16H,1-4H3
• Isomeric SMILES: CC1(OC(=O)C(=CNC2=C(C=CC(=C2)OC)OC)C(=O)O1)C
• PubChem CID: 659997
• Molecular Weight: 307.3

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 Secondary alkylarylamines Alkyl aryl ethers Ketals 1,3-dioxanes Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Lactones Amino acids and derivatives Oxacyclic compounds Allylamines Enamines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - P-dimethoxybenzene - Aminophenyl ether - Methoxyaniline - Phenol ether - Phenoxy compound - Aniline or substituted anilines - Anisole - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Ketal - Meta-dioxane - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Allylamine - Enamine - Ether - Oxacycle - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic 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: 307.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 307.106 Da
• Monoisotopic Mass: 307.106 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 451.000
• 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