[2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate

C28H24F3NO5S — CID 121317400

IUPAC[2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate
SMILESCCCN1CC(Oc2ccc(Oc3c(-c4ccc(O)cc4)sc4cc(OC(=O)C(F)(F)F)ccc34)cc2)C1
InChIInChI=1S/C28H24F3NO5S/c1-2-13-32-15-22(16-32)35-19-7-9-20(10-8-19)36-25-23-12-11-21(37-27(34)28(29,30)31)14-24(23)38-26(25)17-3-5-18(33)6-4-17/h3-12,14,22,33H,2,13,15-16H2,1H3
InChIKeyWSLGEFGSTIYHBQ-UHFFFAOYSA-N
MW543.56 g/mol
LogP7.01
Rot. Bonds8

About [2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate

[2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate (PubChem CID 121317400) has the molecular formula C28H24F3NO5S and a molecular weight of 543.56 g/mol. Its IUPAC name is [2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate
PubChem CID121317400
Molecular FormulaC28H24F3NO5S
Molecular Weight543.56 g/mol
Exact Mass543.13
IUPAC Name[2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate
SMILESCCCN1CC(Oc2ccc(Oc3c(-c4ccc(O)cc4)sc4cc(OC(=O)C(F)(F)F)ccc34)cc2)C1
InChIInChI=1S/C28H24F3NO5S/c1-2-13-32-15-22(16-32)35-19-7-9-20(10-8-19)36-25-23-12-11-21(37-27(34)28(29,30)31)14-24(23)38-26(25)17-3-5-18(33)6-4-17/h3-12,14,22,33H,2,13,15-16H2,1H3
InChIKeyWSLGEFGSTIYHBQ-UHFFFAOYSA-N
XLogP7.01
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate (CID 121317400) is [2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate is CCCN1CC(Oc2ccc(Oc3c(-c4ccc(O)cc4)sc4cc(OC(=O)C(F)(F)F)ccc34)cc2)C1.
What is the InChIKey of [2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate?
The InChIKey is WSLGEFGSTIYHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO5S/c1-2-13-32-15-22(16-32)35-19-7-9-20(10-8-19)36-25-23-12-11-21(37-27(34)28(29,30)31)14-24(23)38-26(25)17-3-5-18(33)6-4-17/h3-12,14,22,33H,2,13,15-16H2,1H3.
What are the key properties of [2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate?
[2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate has a molecular weight of 543.56 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxyphenyl)-3-[4-(1-propylazetidin-3-yl)oxyphenoxy]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 121317400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).