2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol

C20H12F2O2S — CID 127042633

IUPAC2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
SMILESOc1ccc2c(-c3ccc(F)cc3)c(Oc3ccc(F)cc3)sc2c1
InChIInChI=1S/C20H12F2O2S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,23H
InChIKeyYPDFPOWQQMIZDR-UHFFFAOYSA-N
MW354.38 g/mol
LogP6.34
Rot. Bonds3

About 2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol

2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol (PubChem CID 127042633) has the molecular formula C20H12F2O2S and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
PubChem CID127042633
Molecular FormulaC20H12F2O2S
Molecular Weight354.38 g/mol
Exact Mass354.05
IUPAC Name2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
SMILESOc1ccc2c(-c3ccc(F)cc3)c(Oc3ccc(F)cc3)sc2c1
InChIInChI=1S/C20H12F2O2S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,23H
InChIKeyYPDFPOWQQMIZDR-UHFFFAOYSA-N
XLogP6.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol?
The IUPAC name of 2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol (CID 127042633) is 2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol.
What is the SMILES notation for 2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol?
The canonical SMILES for 2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol is Oc1ccc2c(-c3ccc(F)cc3)c(Oc3ccc(F)cc3)sc2c1.
What is the InChIKey of 2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol?
The InChIKey is YPDFPOWQQMIZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2O2S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,23H.
What are the key properties of 2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol?
2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol has a molecular weight of 354.38 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 127042633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).