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3,5-dihydroxy-4'-[18F]fluoro-trans-stilbene

PubChem CID
11947777
Structure
3,5-dihydroxy-4'-[18F]fluoro-trans-stilbene_small.png
3,5-dihydroxy-4'-[18F]fluoro-trans-stilbene_3D_Structure.png
Molecular Formula
Synonyms
  • 3,5-dihydroxy-4'-[18F]fluoro-trans-stilbene
  • CHEMBL2158608
  • 5-[(E)-2-(4-[18F]fluorophenyl)ethenyl]-1,3-benzenediol
Molecular Weight
229.24 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-11-13
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3,5-dihydroxy-4'-[18F]fluoro-trans-stilbene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(E)-2-(4-(18F)fluoranylphenyl)ethenyl]benzene-1,3-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C14H11FO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+/i15-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

HUFXCDXXKBCLOZ-JOZOKNTRSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)[18F]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H11FO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
229.24 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
229.076842 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
229.076842 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
40.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
249
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
1
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
1
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 2021.10.14)

5 Interactions and Pathways

5.1 Molecular Imaging Information

5.1.1 MICAD Imaging Information

Agent Category
Compound
Target
Potential targets: nuclear factor κB (NF-κB); activator protein 1 (AP-1)
Target Category
Binding
Method of detection
Positron emission tomography (PET)
Source of signal
18F
Activation
No
Studies
In vitro; Rodents;
Use Classification
Imaging agents

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. 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
  2. Molecular Imaging and Contrast Agent Database (MICAD)
    5-[(E)-2-(4-[18F]Fluorophenyl)ethenyl]-1,3-benzenediol
    http://www.ncbi.nlm.nih.gov/books/NBK23208
  3. Wikidata
    5-[(E)-2-(4-(18F)fluoranylphenyl)ethenyl]benzene-1,3-diol
    https://www.wikidata.org/wiki/Q76422274
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS