2-Carboethoxy-3'-morpholinomethyl benzophenone , CAS No.898765-20-3

CAS: 898765-20-3 Cat. No.: C974974 Summenformel: C₂₁H₂₃NO₄ Molekulargewicht: 353.418 PubChem CID: 24724677

Storage

Room temperature

Spezifikationen

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C1=CC=CC=C1C(=O)C2=CC=CC(=C2)CN3CCOCC3

IUPAC Name

ethyl 2-[3-(morpholin-4-ylmethyl)benzoyl]benzoate

InChIKey

BHAZTXZHKQVPAN-UHFFFAOYSA-N

INCHI

1S/C21H23NO4/c1-2-26-21(24)19-9-4-3-8-18(19)20(23)17-7-5-6-16(14-17)15-22-10-12-25-13-11-22/h3-9,14H,2,10-13,15H2,1H3

Isomere SMILES

CCOC(=O)C1=CC=CC=C1C(=O)C2=CC=CC(=C2)CN3CCOCC3

PubChem CID

24724677

Molekulargewicht

353.418

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Benzoic acid esters Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines Morpholines Trialkylamines Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoate ester - Benzoic acid or derivatives - Phenylmethylamine - Aryl ketone - Benzylamine - Benzoyl - Aralkylamine - Morpholine - Oxazinane - Ketone - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Oxacycle - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Dialkyl ether - Ether - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 353.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 353.163 Da
• Monoisotopic Mass: 353.163 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 475.000
• 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