2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene

C26H25FO3 — CID 11509622

IUPAC2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene
SMILESCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)cc3)c(OCC[18F])c2)cc1
InChIInChI=1S/C26H25FO3/c1-28-24-13-7-20(8-14-24)3-4-22-6-12-23(26(19-22)30-18-17-27)11-5-21-9-15-25(29-2)16-10-21/h3-16,19H,17-18H2,1-2H3/b4-3+,11-5+/i27-1
InChIKeyPVRONSBEPNUKPY-HPVSNYPZSA-N
MW403.48 g/mol
LogP6.39
Rot. Bonds9

About 2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene

2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene (PubChem CID 11509622) has the molecular formula C26H25FO3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene.

Molecular Properties

Compound Name2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene
PubChem CID11509622
Molecular FormulaC26H25FO3
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene
SMILESCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)cc3)c(OCC[18F])c2)cc1
InChIInChI=1S/C26H25FO3/c1-28-24-13-7-20(8-14-24)3-4-22-6-12-23(26(19-22)30-18-17-27)11-5-21-9-15-25(29-2)16-10-21/h3-16,19H,17-18H2,1-2H3/b4-3+,11-5+/i27-1
InChIKeyPVRONSBEPNUKPY-HPVSNYPZSA-N
XLogP6.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene?
The IUPAC name of 2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene (CID 11509622) is 2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene.
What is the SMILES notation for 2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene?
The canonical SMILES for 2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene is COc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)cc3)c(OCC[18F])c2)cc1.
What is the InChIKey of 2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene?
The InChIKey is PVRONSBEPNUKPY-HPVSNYPZSA-N. The full InChI is InChI=1S/C26H25FO3/c1-28-24-13-7-20(8-14-24)3-4-22-6-12-23(26(19-22)30-18-17-27)11-5-21-9-15-25(29-2)16-10-21/h3-16,19H,17-18H2,1-2H3/b4-3+,11-5+/i27-1.
What are the key properties of 2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene?
2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene has a molecular weight of 403.48 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene is sourced from PubChem (CID 11509622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).