2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol

C20H11F3O2S — CID 127042930

IUPAC2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
SMILESOc1ccc2c(-c3ccc(F)cc3)c(Oc3ccc(F)c(F)c3)sc2c1
InChIInChI=1S/C20H11F3O2S/c21-12-3-1-11(2-4-12)19-15-7-5-13(24)9-18(15)26-20(19)25-14-6-8-16(22)17(23)10-14/h1-10,24H
InChIKeyJJNJEXAKZLBHGG-UHFFFAOYSA-N
MW372.37 g/mol
LogP6.48
Rot. Bonds3

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

2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol (PubChem CID 127042930) has the molecular formula C20H11F3O2S and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
PubChem CID127042930
Molecular FormulaC20H11F3O2S
Molecular Weight372.37 g/mol
Exact Mass372.04
IUPAC Name2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
SMILESOc1ccc2c(-c3ccc(F)cc3)c(Oc3ccc(F)c(F)c3)sc2c1
InChIInChI=1S/C20H11F3O2S/c21-12-3-1-11(2-4-12)19-15-7-5-13(24)9-18(15)26-20(19)25-14-6-8-16(22)17(23)10-14/h1-10,24H
InChIKeyJJNJEXAKZLBHGG-UHFFFAOYSA-N
XLogP6.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.37
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Hydroxyphenyl)benzo(b)thiophen-6-ol
CID 445920
Ttc-352
CID 74222430
Lsz-102
CID 118574930
(E)-3-(4-((6-hydroxy-2-(2-isopropylphenyl)benzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 77105904
(E)-3-(4-((6-hydroxy-2-(2-(trifluoromethyl)-phenyl)benzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78321756
(E)-3-(4-((2-(2-ethylphenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78323328
(E)-3-(4-((2-(4-fluoro-2-(trifluoromethyl)phenyl)-6-hydroxybenzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 78323657
(E)-3-(4-((2-(2-(1,1-difluoroethyl)phenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372168
(E)-3-(4-((2-(2-(1-fluoroethyl)phenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372437
6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene
CID 850941
2-(3-Fluoro-4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 11777375
(E)-3-[4-[[2-[3-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 168284496

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol?
The IUPAC name of 2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol (CID 127042930) is 2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol?
The canonical SMILES for 2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol is Oc1ccc2c(-c3ccc(F)cc3)c(Oc3ccc(F)c(F)c3)sc2c1.
What is the InChIKey of 2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol?
The InChIKey is JJNJEXAKZLBHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3O2S/c21-12-3-1-11(2-4-12)19-15-7-5-13(24)9-18(15)26-20(19)25-14-6-8-16(22)17(23)10-14/h1-10,24H.
What are the key properties of 2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol?
2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol has a molecular weight of 372.37 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 127042930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).