ethyl 2-[4-(4-fluorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate , CAS No.439112-17-1

CAS: 439112-17-1 Cat. No.: E956524 Molecular Weight: 343.35 PubChem CID: 3427188

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC1COC2=CC=CC=C2N1C(=O)C3=CC=C(C=C3)F
• IUPAC Name: ethyl 2-[4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
• InChIKey: CBKXLSAUKLQFFL-UHFFFAOYSA-N
• INCHI: 1S/C19H18FNO4/c1-2-24-18(22)11-15-12-25-17-6-4-3-5-16(17)21(15)19(23)13-7-9-14(20)10-8-13/h3-10,15H,2,11-12H2,1H3
• Isomeric SMILES: CCOC(=O)CC1COC2=CC=CC=C2N1C(=O)C3=CC=C(C=C3)F
• PubChem CID: 3427188
• Molecular Weight: 343.35

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: 4-halobenzoic acids and derivatives Benzomorpholines Benzamides Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Alkyl aryl ether - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Benzenoid - Aryl halide - Aryl fluoride - Oxazinane - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Oxacycle - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen 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: 343.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 343.122 Da
• Monoisotopic Mass: 343.122 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 478.000
• 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