2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol

C18H17F3O3S — CID 166777136

IUPAC2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol
SMILESCCCCCc1cc(OC(F)(F)F)c(-c2cc3ccc(O)cc3o2)s1
InChIInChI=1S/C18H17F3O3S/c1-2-3-4-5-13-10-16(24-18(19,20)21)17(25-13)15-8-11-6-7-12(22)9-14(11)23-15/h6-10,22H,2-5H2,1H3
InChIKeyJYJNHXPEFPMPDZ-UHFFFAOYSA-N
MW370.39 g/mol
LogP6.50
Rot. Bonds6

About 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol

2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol (PubChem CID 166777136) has the molecular formula C18H17F3O3S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol.

Molecular Properties

Compound Name2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol
PubChem CID166777136
Molecular FormulaC18H17F3O3S
Molecular Weight370.39 g/mol
Exact Mass370.09
IUPAC Name2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol
SMILESCCCCCc1cc(OC(F)(F)F)c(-c2cc3ccc(O)cc3o2)s1
InChIInChI=1S/C18H17F3O3S/c1-2-3-4-5-13-10-16(24-18(19,20)21)17(25-13)15-8-11-6-7-12(22)9-14(11)23-15/h6-10,22H,2-5H2,1H3
InChIKeyJYJNHXPEFPMPDZ-UHFFFAOYSA-N
XLogP6.50
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.39
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol
CID 166777110
6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran
CID 146722245
[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238546
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate
CID 153303464
3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one
CID 138735929
[4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238667
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159
[2,4-dimethyl-4-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 166777161
[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
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate
CID 155266320
[2-(5-pentylthiophen-2-yl)-1-benzofuran-6-yl]oxymethanol
CID 153303432

Frequently Asked Questions

What is the IUPAC name of 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol?
The IUPAC name of 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol (CID 166777136) is 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol.
What is the SMILES notation for 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol?
The canonical SMILES for 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol is CCCCCc1cc(OC(F)(F)F)c(-c2cc3ccc(O)cc3o2)s1.
What is the InChIKey of 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol?
The InChIKey is JYJNHXPEFPMPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3S/c1-2-3-4-5-13-10-16(24-18(19,20)21)17(25-13)15-8-11-6-7-12(22)9-14(11)23-15/h6-10,22H,2-5H2,1H3.
What are the key properties of 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol?
2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol has a molecular weight of 370.39 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol is sourced from PubChem (CID 166777136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).