3-(4-bromophenyl)-2-methyl-4-oxo-4H-chromen-7-yl morpholine-4-carboxylate , CAS No.637750-82-4

CAS: 637750-82-4 Cat. No.: B1263602 Molecular Weight: 444.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)N3CCOCC3)C4=CC=C(C=C4)Br
• IUPAC Name: [3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate
• InChIKey: NEVVSTDROYQFRO-UHFFFAOYSA-N
• INCHI: 1S/C21H18BrNO5/c1-13-19(14-2-4-15(22)5-3-14)20(24)17-7-6-16(12-18(17)27-13)28-21(25)23-8-10-26-11-9-23/h2-7,12H,8-11H2,1H3
• Molecular Weight: 444.3

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 Bromobenzenes Aryl bromides Carbamate esters Heteroaromatic compounds Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Chromone - Benzopyran - 1-benzopyran - Morpholine-4-carboxylic acid or derivatives - Morpholine-4-carboxylic acid - Pyranone - Bromobenzene - Halobenzene - Morpholine - Aryl bromide - Aryl halide - Benzenoid - Pyran - Monocyclic benzene moiety - Oxazinane - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Oxacycle - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen 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: 444.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 443.037 Da
• Monoisotopic Mass: 443.037 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 637.000
• 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