(2,6-Dimethylmorpholin-4-yl){5-[(2-methylphenoxy)methyl]furan-2-yl}methanone , CAS No.878717-28-3

CAS: 878717-28-3 Cat. No.: D1242252 Molecular Weight: 329.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CN(CC(O1)C)C(=O)C2=CC=C(O2)COC3=CC=CC=C3C
• IUPAC Name: (2,6-dimethylmorpholin-4-yl)-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanone
• InChIKey: DSIKCOUIGWNXFO-UHFFFAOYSA-N
• INCHI: 1S/C19H23NO4/c1-13-6-4-5-7-17(13)22-12-16-8-9-18(24-16)19(21)20-10-14(2)23-15(3)11-20/h4-9,14-15H,10-12H2,1-3H3
• Molecular Weight: 329.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholine carboxylic acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Furoic acid and derivatives 2-heteroaryl carboxamides Toluenes Alkyl aryl ethers Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Morpholine-4-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Furoic acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Benzenoid - Furan - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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: 329.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 329.163 Da
• Monoisotopic Mass: 329.163 Da
• Topological Polar Surface Area: 51.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 420.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1