methyl 2-{4-[4-(tert-butyl)benzoyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetate , CAS No.861209-29-2

CAS: 861209-29-2 Cat. No.: M935139 Molecular Weight: 367.44 PubChem CID: 4538650

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C(=O)N2C(COC3=CC=CC=C32)CC(=O)OC
• IUPAC Name: methyl 2-[4-(4-tert-butylbenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
• InChIKey: WLSOCDILWROHGH-UHFFFAOYSA-N
• INCHI: 1S/C22H25NO4/c1-22(2,3)16-11-9-15(10-12-16)21(25)23-17(13-20(24)26-4)14-27-19-8-6-5-7-18(19)23/h5-12,17H,13-14H2,1-4H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)N2C(COC3=CC=CC=C32)CC(=O)OC
• PubChem CID: 4538650
• Molecular Weight: 367.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzomorpholines Phenylpropanes Benzamides Benzoyl derivatives Alkyl aryl ethers Tertiary carboxylic acid amides Methyl esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Benzamide - Benzoic acid or derivatives - Phenylpropane - Benzoyl - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Oxazinane - Methyl ester - Tertiary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Oxacycle - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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: 367.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 367.178 Da
• Monoisotopic Mass: 367.178 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 533.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1