Ahr-5955 , CAS No.42595-88-0

CAS: 42595-88-0 Cat. No.: A1314978 Formula: C₂₄H₂₈N₂O₃ Peso molecolare: 392.5 Numero EC: 827-061-3

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4=O
• IUPAC Name: 4-[2-(1-ethyl-5-oxo-4,4-diphenylpyrrolidin-3-yl)ethyl]morpholin-3-one
• InChIKey: LLCHHQQQMSDZLP-UHFFFAOYSA-N
• INCHI: 1S/C24H28N2O3/c1-2-25-17-21(13-14-26-15-16-29-18-22(26)27)24(23(25)28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3
• Peso molecolare: 392.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpyrrolidines Pyrrolidine-2-ones N-alkylpyrrolidines Morpholines Tertiary carboxylic acid amides Pyrroles Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - 3-phenylpyrrolidine - Morpholine - Oxazinane - N-alkylpyrrolidine - 2-pyrrolidone - Pyrrolidone - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by 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

Proprietà chimiche e fisiche

• Peso molecolare: 392.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 392.21 Da
• Monoisotopic Mass: 392.21 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 563.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1