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2-Cyclopropyl-3-[(diphenylphosphinyl)methyl]-4-(4-fluorophenyl)quinoline - ≥98%, high purity , CAS No.146578-99-6
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Phenylquinolines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylquinolines
Alternative Parents
Phenylpyridines Phenylphosphines and derivatives Fluorobenzenes Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organophosphorus compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenylquinoline - 4-phenylpyridine - Fluorobenzene - Halobenzene - Phenylphosphine - Benzenoid - Pyridine - Aryl halide - Aryl fluoride - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organophosphorus compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
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.
Names and Identifiers
IUPAC Name
2-cyclopropyl-3-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)quinoline
INCHI
InChI=1S/C31H25FNOP/c32-24-19-17-22(18-20-24)30-27-13-7-8-14-29(27)33-31(23-15-16-23)28(30)21-35(34,25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-14,17-20,23H,15-16,21H2
InChIKey
MZRARJFFURJVLQ-UHFFFAOYSA-N
Smiles
C1CC1C2=NC3=CC=CC=C3C(=C2CP(=O)(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=C(C=C6)F
Isomeric SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2CP(=O)(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=C(C=C6)F
PubChem CID
11049065
Molecular Weight
477.52
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
477.500 g/mol
XLogP3
6.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
6
Exact Mass
477.166 Da
Monoisotopic Mass
477.166 Da
Topological Polar Surface Area
30.000 Ų
Heavy Atom Count
35
Formal Charge
0
Complexity
712.000
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
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