ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate

C26H21F3O3S — CID 67184567

IUPACethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(C(C)(O)c4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C26H21F3O3S/c1-3-32-24(30)18-9-4-7-16(13-18)21-12-5-8-17-14-22(33-23(17)21)25(2,31)19-10-6-11-20(15-19)26(27,28)29/h4-15,31H,3H2,1-2H3
InChIKeyVGWZIAJMAXMJAT-UHFFFAOYSA-N
MW470.51 g/mol
LogP7.02
Rot. Bonds5

About ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate

ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate (PubChem CID 67184567) has the molecular formula C26H21F3O3S and a molecular weight of 470.51 g/mol. Its IUPAC name is ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate
PubChem CID67184567
Molecular FormulaC26H21F3O3S
Molecular Weight470.51 g/mol
Exact Mass470.12
IUPAC Nameethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(C(C)(O)c4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C26H21F3O3S/c1-3-32-24(30)18-9-4-7-16(13-18)21-12-5-8-17-14-22(33-23(17)21)25(2,31)19-10-6-11-20(15-19)26(27,28)29/h4-15,31H,3H2,1-2H3
InChIKeyVGWZIAJMAXMJAT-UHFFFAOYSA-N
XLogP7.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate?
The IUPAC name of ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate (CID 67184567) is ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3cc(C(C)(O)c4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate?
The InChIKey is VGWZIAJMAXMJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O3S/c1-3-32-24(30)18-9-4-7-16(13-18)21-12-5-8-17-14-22(33-23(17)21)25(2,31)19-10-6-11-20(15-19)26(27,28)29/h4-15,31H,3H2,1-2H3.
What are the key properties of ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate?
ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate has a molecular weight of 470.51 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 67184567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).