[3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate

C26H25F3O3S — CID 146390939

IUPAC[3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CC)cc4)sc3c2)C1C(F)(F)F
InChIInChI=1S/C26H25F3O3S/c1-4-16-5-7-17(8-6-16)22-13-18-9-10-19(14-23(18)33-22)31-20-11-12-21(24(20)26(27,28)29)32-25(30)15(2)3/h5-10,13-14,20-21,24H,2,4,11-12H2,1,3H3
InChIKeyVXDSDVRUTTVTTC-UHFFFAOYSA-N
MW474.54 g/mol
LogP7.34
Rot. Bonds6

About [3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate

[3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate (PubChem CID 146390939) has the molecular formula C26H25F3O3S and a molecular weight of 474.54 g/mol. Its IUPAC name is [3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
PubChem CID146390939
Molecular FormulaC26H25F3O3S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Name[3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CC)cc4)sc3c2)C1C(F)(F)F
InChIInChI=1S/C26H25F3O3S/c1-4-16-5-7-17(8-6-16)22-13-18-9-10-19(14-23(18)33-22)31-20-11-12-21(24(20)26(27,28)29)32-25(30)15(2)3/h5-10,13-14,20-21,24H,2,4,11-12H2,1,3H3
InChIKeyVXDSDVRUTTVTTC-UHFFFAOYSA-N
XLogP7.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate (CID 146390939) is [3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CC)cc4)sc3c2)C1C(F)(F)F.
What is the InChIKey of [3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?
The InChIKey is VXDSDVRUTTVTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O3S/c1-4-16-5-7-17(8-6-16)22-13-18-9-10-19(14-23(18)33-22)31-20-11-12-21(24(20)26(27,28)29)32-25(30)15(2)3/h5-10,13-14,20-21,24H,2,4,11-12H2,1,3H3.
What are the key properties of [3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?
[3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate has a molecular weight of 474.54 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).