[2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate

C28H33F3O4S — CID 170047180

IUPAC[2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CC(C)Oc1ccc2cc(-c3sc(CCCCC)cc3C(F)(F)F)oc2c1
InChIInChI=1S/C28H33F3O4S/c1-7-8-9-10-21-15-22(28(29,30)31)25(36-21)24-13-19-11-12-20(14-23(19)34-24)33-18(4)16-27(5,6)35-26(32)17(2)3/h11-15,18H,2,7-10,16H2,1,3-6H3
InChIKeyFEWRAQQSOMPSGE-UHFFFAOYSA-N
MW522.63 g/mol
LogP8.97
Rot. Bonds11

About [2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate

[2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate (PubChem CID 170047180) has the molecular formula C28H33F3O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is [2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
PubChem CID170047180
Molecular FormulaC28H33F3O4S
Molecular Weight522.63 g/mol
Exact Mass522.21
IUPAC Name[2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CC(C)Oc1ccc2cc(-c3sc(CCCCC)cc3C(F)(F)F)oc2c1
InChIInChI=1S/C28H33F3O4S/c1-7-8-9-10-21-15-22(28(29,30)31)25(36-21)24-13-19-11-12-20(14-23(19)34-24)33-18(4)16-27(5,6)35-26(32)17(2)3/h11-15,18H,2,7-10,16H2,1,3-6H3
InChIKeyFEWRAQQSOMPSGE-UHFFFAOYSA-N
XLogP8.97
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran
CID 146722245
[2,4-dimethyl-4-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 166777161
[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate
CID 170046982
[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate
CID 170047988
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate
CID 146390672
[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
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-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 166777169
[4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate
CID 166777155
[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate
CID 166777177

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [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) is [2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CC(C)Oc1ccc2cc(-c3sc(CCCCC)cc3C(F)(F)F)oc2c1.
What is the InChIKey of [2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is FEWRAQQSOMPSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O4S/c1-7-8-9-10-21-15-22(28(29,30)31)25(36-21)24-13-19-11-12-20(14-23(19)34-24)33-18(4)16-27(5,6)35-26(32)17(2)3/h11-15,18H,2,7-10,16H2,1,3-6H3.
What are the key properties of [2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate?
[2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 522.63 g/mol, XLogP of 8.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 170047180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).