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4-Phenoxyphenyl (RS)-2-[(pyridin-2-yl)oxy]propyl ether

PubChem CID
13386737
Structure
4-Phenoxyphenyl (RS)-2-[(pyridin-2-yl)oxy]propyl ether_small.png
4-Phenoxyphenyl (RS)-2-[(pyridin-2-yl)oxy]propyl ether_3D_Structure.png
4-Phenoxyphenyl (RS)-2-[(pyridin-2-yl)oxy]propyl ether__Crystal_Structure.png
Molecular Formula
Synonyms
  • SCHEMBL2355621
  • 4-Phenoxyphenyl (RS)-2-[(pyridin-2-yl)oxy]propyl ether
Molecular Weight
321.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-25
See also: Pyriproxyfen (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Phenoxyphenyl (RS)-2-[(pyridin-2-yl)oxy]propyl ether.png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho. Crystal structure of pyriproxyfen. Acta Crystallographica Section E 2015;71(8):o588-. DOI: 10.1107/S2056989015013481
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P b c a
Hall space group symbol
-P 2ac 2ab
Space group number
61
a
10.0676 Å
b
8.02790 Å
c
40.9129 Å
α
90 °
β
90 °
γ
90 °
Z
8
Z'
1
Residual factor
0.0739

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2R)-1-(4-phenoxyphenoxy)propan-2-yl]oxypyridine
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3/t16-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NHDHVHZZCFYRSB-MRXNPFEDSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[C@H](COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H19NO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
321.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
321.13649347 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
321.13649347 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
40.6 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
338
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Literature

5.1 Chemical Co-Occurrences in Literature

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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