[3-(1H-benzimidazol-2-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate , CAS No.637747-53-6

CAS: 637747-53-6 Cat. No.: H955548 Molecular Weight: 419.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1=CC2=C(C=C1OC(=O)N3CCOCC3)OC=C(C2=O)C4=NC5=CC=CC=C5N4
• IUPAC Name: [3-(1H-benzimidazol-2-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate
• InChIKey: PQLPXYDIKRXPGJ-UHFFFAOYSA-N
• INCHI: 1S/C23H21N3O5/c1-2-14-11-15-20(12-19(14)31-23(28)26-7-9-29-10-8-26)30-13-16(21(15)27)22-24-17-5-3-4-6-18(17)25-22/h3-6,11-13H,2,7-10H2,1H3,(H,24,25)
• Molecular Weight: 419.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Benzimidazoles Morpholine carboxylic acids Pyranones and derivatives Benzenoids Imidazoles 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: Chromone - Benzimidazole - Morpholine-4-carboxylic acid - Morpholine-4-carboxylic acid or derivatives - Pyranone - Morpholine - Benzenoid - Pyran - Oxazinane - Azole - Imidazole - Heteroaromatic compound - Carbamic acid ester - Carbonic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 419.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 419.148 Da
• Monoisotopic Mass: 419.148 Da
• Topological Polar Surface Area: 93.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 722.000
• 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