3-(4-(ethoxycarbonyl)phenoxy)-4-oxo-4H-chromen-7-yl morpholine-4-carboxylate , CAS No.637750-51-7

CAS: 637750-51-7 Cat. No.: E1233854 Molecular Weight: 439.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)OC(=O)N4CCOCC4
• IUPAC Name: [3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] morpholine-4-carboxylate
• InChIKey: XOEYVZCVBRIJOE-UHFFFAOYSA-N
• INCHI: 1S/C23H21NO8/c1-2-29-22(26)15-3-5-16(6-4-15)31-20-14-30-19-13-17(7-8-18(19)21(20)25)32-23(27)24-9-11-28-12-10-24/h3-8,13-14H,2,9-12H2,1H3
• Molecular Weight: 439.4

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: Diarylethers Benzoic acid esters Morpholine carboxylic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Pyranones and derivatives Carbamate esters Heteroaromatic compounds Carboxylic acid esters Organic carbonic acids and derivatives Azacyclic compounds Oxacyclic compounds Dialkyl ethers Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Diaryl ether - Benzoate ester - Morpholine-4-carboxylic acid or derivatives - Benzoic acid or derivatives - Morpholine-4-carboxylic acid - Phenoxy compound - Benzoyl - Phenol ether - Pyranone - Morpholine - Monocyclic benzene moiety - Oxazinane - Benzenoid - Pyran - Heteroaromatic compound - Carbamic acid ester - Carboxylic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Azacycle - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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: 439.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 439.127 Da
• Monoisotopic Mass: 439.127 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 724.000
• 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