[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate

C26H27F3O4 — CID 155265545

IUPAC[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate
SMILESCCc1ccccc1-c1cc2ccc(OC3CCC(OC(=O)C(C)C)C3C(F)(F)F)cc2o1
InChIInChI=1S/C26H27F3O4/c1-4-16-7-5-6-8-19(16)23-13-17-9-10-18(14-22(17)32-23)31-20-11-12-21(24(20)26(27,28)29)33-25(30)15(2)3/h5-10,13-15,20-21,24H,4,11-12H2,1-3H3
InChIKeyORIBXMOEUXFZHD-UHFFFAOYSA-N
MW460.49 g/mol
LogP6.95
Rot. Bonds6

About [3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate

[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate (PubChem CID 155265545) has the molecular formula C26H27F3O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is [3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate
PubChem CID155265545
Molecular FormulaC26H27F3O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate
SMILESCCc1ccccc1-c1cc2ccc(OC3CCC(OC(=O)C(C)C)C3C(F)(F)F)cc2o1
InChIInChI=1S/C26H27F3O4/c1-4-16-7-5-6-8-19(16)23-13-17-9-10-18(14-22(17)32-23)31-20-11-12-21(24(20)26(27,28)29)33-25(30)15(2)3/h5-10,13-15,20-21,24H,4,11-12H2,1-3H3
InChIKeyORIBXMOEUXFZHD-UHFFFAOYSA-N
XLogP6.95
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate?
The IUPAC name of [3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate (CID 155265545) is [3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate.
What is the SMILES notation for [3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate?
The canonical SMILES for [3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate is CCc1ccccc1-c1cc2ccc(OC3CCC(OC(=O)C(C)C)C3C(F)(F)F)cc2o1.
What is the InChIKey of [3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate?
The InChIKey is ORIBXMOEUXFZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O4/c1-4-16-7-5-6-8-19(16)23-13-17-9-10-18(14-22(17)32-23)31-20-11-12-21(24(20)26(27,28)29)33-25(30)15(2)3/h5-10,13-15,20-21,24H,4,11-12H2,1-3H3.
What are the key properties of [3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate?
[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate has a molecular weight of 460.49 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate is sourced from PubChem (CID 155265545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).