3-(3,4-dimethoxybenzyl)-5-methyl-1,3-benzoxazol-2(3H)-one , CAS No.638142-44-6

CAS: 638142-44-6 Cat. No.: D1005109 Molecular Weight: 299.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)OC(=O)N2CC3=CC(=C(C=C3)OC)OC
• IUPAC Name: 3-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
• InChIKey: JSYBQANETQMMED-UHFFFAOYSA-N
• INCHI: 1S/C17H17NO4/c1-11-4-6-14-13(8-11)18(17(19)22-14)10-12-5-7-15(20-2)16(9-12)21-3/h4-9H,10H2,1-3H3
• Molecular Weight: 299.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Oxazole - Ether - Oxacycle - Azacycle - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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: 299.320 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 299.116 Da
• Monoisotopic Mass: 299.116 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 402.000
• 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