N-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxybenzamide , CAS No.477885-91-9

CAS: 477885-91-9 Cat. No.: N965397 Molecular Weight: 305.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(OC(=O)C(=CNC(=O)C2=CC=C(C=C2)OC)C(=O)O1)C
• IUPAC Name: N-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxybenzamide
• InChIKey: FZAONMCBNOFXCD-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO6/c1-15(2)21-13(18)11(14(19)22-15)8-16-12(17)9-4-6-10(20-3)7-5-9/h4-8H,1-3H3,(H,16,17)
• Molecular Weight: 305.280

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Ketals 1,3-dioxanes Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Secondary carboxylic acid amides Lactones Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Ketal - Meta-dioxane - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Lactone - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Ether - Carboxylic acid derivative - Acetal - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 305.280 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 305.09 Da
• Monoisotopic Mass: 305.09 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 480.000
• 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