6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran

C20H21F3O2S — CID 146722245

IUPAC6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran
SMILESCCCCCc1cc(C(F)(F)F)c(-c2cc3ccc(OCC)cc3o2)s1
InChIInChI=1S/C20H21F3O2S/c1-3-5-6-7-15-12-16(20(21,22)23)19(26-15)18-10-13-8-9-14(24-4-2)11-17(13)25-18/h8-12H,3-7H2,1-2H3
InChIKeyRFFDUAKGRLYYTE-UHFFFAOYSA-N
MW382.45 g/mol
LogP7.31
Rot. Bonds7

About 6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran

6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran (PubChem CID 146722245) has the molecular formula C20H21F3O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran.

Molecular Properties

Compound Name6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran
PubChem CID146722245
Molecular FormulaC20H21F3O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran
SMILESCCCCCc1cc(C(F)(F)F)c(-c2cc3ccc(OCC)cc3o2)s1
InChIInChI=1S/C20H21F3O2S/c1-3-5-6-7-15-12-16(20(21,22)23)19(26-15)18-10-13-8-9-14(24-4-2)11-17(13)25-18/h8-12H,3-7H2,1-2H3
InChIKeyRFFDUAKGRLYYTE-UHFFFAOYSA-N
XLogP7.31
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate
CID 153303464
[2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 170047180
2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol
CID 166777110
2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol
CID 166777136
[2-(5-pentylthiophen-2-yl)-1-benzofuran-6-yl]oxymethanol
CID 153303432
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852
[2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate
CID 155238658
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
4-(6-butoxy-1-benzofuran-2-yl)benzaldehyde
CID 59595900
[4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate
CID 155262382
[3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262587

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran?
The IUPAC name of 6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran (CID 146722245) is 6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran.
What is the SMILES notation for 6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran?
The canonical SMILES for 6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran is CCCCCc1cc(C(F)(F)F)c(-c2cc3ccc(OCC)cc3o2)s1.
What is the InChIKey of 6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran?
The InChIKey is RFFDUAKGRLYYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O2S/c1-3-5-6-7-15-12-16(20(21,22)23)19(26-15)18-10-13-8-9-14(24-4-2)11-17(13)25-18/h8-12H,3-7H2,1-2H3.
What are the key properties of 6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran?
6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran has a molecular weight of 382.45 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran is sourced from PubChem (CID 146722245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).