Jwh-146 , CAS No.914458-21-2

CAS: 914458-21-2 Cat. No.: J933021 Summenformel: C₂₈H₂₉NO Molekulargewicht: 395.5 PubChem CID: 44418308

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CCCCCCCN1C=C(C=C1C2=CC=CC=C2)C(=O)C3=CC=CC4=CC=CC=C43

IUPAC Name

(1-heptyl-5-phenylpyrrol-3-yl)-naphthalen-1-ylmethanone

InChIKey

JDBFNFBWXVCTSA-UHFFFAOYSA-N

INCHI

1S/C28H29NO/c1-2-3-4-5-11-19-29-21-24(20-27(29)23-14-7-6-8-15-23)28(30)26-18-12-16-22-13-9-10-17-25(22)26/h6-10,12-18,20-21H,2-5,11,19H2,1H3

Isomere SMILES

CCCCCCCN1C=C(C=C1C2=CC=CC=C2)C(=O)C3=CC=CC4=CC=CC=C43

PubChem CID

44418308

Molekulargewicht

395.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids and derivatives
• Alternative Parents: Phenylpyrroles Aryl ketones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthalenecarboxylic acid or derivatives - 2-phenylpyrrole - Aryl ketone - Monocyclic benzene moiety - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Ketone - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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: 395.500 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 9
• Exact Mass: 395.225 Da
• Monoisotopic Mass: 395.225 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 525.000
• 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