Eplivanserin mixture , CAS No.130579-75-8

CAS: 130579-75-8 Cat. No.: E1317466 Formula: C₁₉H₂₁FN₂O₂ Molecular Weight: 328.39 EC Number: 663-560-0 PubChem CID: 135456190

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CN(C)CCON=C(C=CC1=CC=C(C=C1)O)C2=CC=CC=C2F
• IUPAC Name: 4-[(E,3Z)-3-[2-(dimethylamino)ethoxyimino]-3-(2-fluorophenyl)prop-1-enyl]phenol
• InChIKey: VAIOZOCLKVMIMN-PRJWTAEASA-N
• INCHI: 1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,23H,13-14H2,1-2H3/b12-9+,21-19-
• Isomeric SMILES: CN(C)CCO/N=C(/C=C/C1=CC=C(C=C1)O)\C2=CC=CC=C2F
• PubChem CID: 135456190
• Molecular Weight: 328.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Cinnamylphenols

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Cinnamylphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamylphenols
• Alternative Parents: Styrenes Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Trialkylamines Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamylphenol - Styrene - Fluorobenzene - Halobenzene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl 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

Chemical and Physical Properties

• Molecular Weight: 328.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 328.159 Da
• Monoisotopic Mass: 328.159 Da
• Topological Polar Surface Area: 45.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 418.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1