3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl4-morpholinecarboxylate , CAS No.637746-90-8

CAS: 637746-90-8 Cat. No.: D934025 Molecular Weight: 451.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1=CC2=C(C=C1OC(=O)N3CCOCC3)OC=C(C2=O)C4=CC5=C(C=C4)OCCCO5
• IUPAC Name: [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate
• InChIKey: CAHSNNGXELTAEL-UHFFFAOYSA-N
• INCHI: 1S/C25H25NO7/c1-2-16-12-18-22(14-21(16)33-25(28)26-6-10-29-11-7-26)32-15-19(24(18)27)17-4-5-20-23(13-17)31-9-3-8-30-20/h4-5,12-15H,2-3,6-11H2,1H3
• Molecular Weight: 451.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Chromones Morpholine carboxylic acids Pyranones and derivatives Alkyl aryl ethers Benzenoids Carbamate esters Heteroaromatic compounds Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Chromone - Benzopyran - 1-benzopyran - Morpholine-4-carboxylic acid - Morpholine-4-carboxylic acid or derivatives - Alkyl aryl ether - Pyranone - Morpholine - Oxazinane - Pyran - Benzenoid - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Organoheterocyclic compound - Oxacycle - Azacycle - Dialkyl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon 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: 451.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 451.163 Da
• Monoisotopic Mass: 451.163 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 749.000
• 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