4-oxo-3-phenyl-4H-chromen-7-yl morpholine-4-carboxylate , CAS No.618390-85-5

CAS: 618390-85-5 Cat. No.: O958938 Molecular Weight: 351.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=CC=C4
• IUPAC Name: (4-oxo-3-phenylchromen-7-yl) morpholine-4-carboxylate
• InChIKey: FNRKVNZXAHGRMD-UHFFFAOYSA-N
• INCHI: 1S/C20H17NO5/c22-19-16-7-6-15(26-20(23)21-8-10-24-11-9-21)12-18(16)25-13-17(19)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
• Molecular Weight: 351.400

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 Benzene and substituted derivatives Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Chromone - Benzopyran - 1-benzopyran - Morpholine-4-carboxylic acid - Morpholine-4-carboxylic acid or derivatives - Pyranone - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyran - Benzenoid - Heteroaromatic compound - Carbamic acid ester - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Oxacycle - Dialkyl ether - Ether - Carbonyl group - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - 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: 351.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 351.111 Da
• Monoisotopic Mass: 351.111 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 563.000
• 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