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Alkynyl ether, 29

PubChem CID
44143335
Structure
Alkynyl ether, 29_small.png
Alkynyl ether, 29_3D_Structure.png
Molecular Formula
Synonyms
  • alkynyl ether, 29
  • CHEMBL499038
  • BDBM29887
Molecular Weight
570.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-08-19
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Alkynyl ether, 29.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-[2-pent-2-ynoxy-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C31H29F3O5S/c1-2-3-6-16-37-27-17-21(19-38-23-9-7-8-22(18-23)31(32,33)34)12-14-29(27)40-28-15-13-26(39-20-30(35)36)24-10-4-5-11-25(24)28/h7-9,12-15,17-18H,2,4-5,10-11,16,19-20H2,1H3,(H,35,36)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NWDFSOFWSIMVJL-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCC#CCOC1=C(C=CC(=C1)COC2=CC=CC(=C2)C(F)(F)F)SC3=C4CCCCC4=C(C=C3)OCC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C31H29F3O5S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
570.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
8.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
570.16877968 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
570.16877968 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
90.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
40
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
870
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
0
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 2010.01.29)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Gene Co-Occurrences in Literature

6 Interactions and Pathways

6.1 Chemical-Target Interactions

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEMBL Target Tree

8.2 PFAS and Fluorinated Organic Compounds in PubChem

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. BindingDB
    LICENSE
    All data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).
    https://www.bindingdb.org/rwd/bind/info.jsp
  2. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS