[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate

C28H31F3O4S — CID 146390909

IUPAC[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(CSc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1)CC(F)(F)F
InChIInChI=1S/C28H31F3O4S/c1-4-6-7-8-19-9-12-23(25(13-19)33-3)26-14-21-10-11-22(15-24(21)35-26)36-18-20(16-28(29,30)31)17-34-27(32)5-2/h5,9-15,20H,2,4,6-8,16-18H2,1,3H3
InChIKeyOQHGQZAILKMZHX-UHFFFAOYSA-N
MW520.61 g/mol
LogP8.23
Rot. Bonds13

About [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate

[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate (PubChem CID 146390909) has the molecular formula C28H31F3O4S and a molecular weight of 520.61 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate
PubChem CID146390909
Molecular FormulaC28H31F3O4S
Molecular Weight520.61 g/mol
Exact Mass520.19
IUPAC Name[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(CSc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1)CC(F)(F)F
InChIInChI=1S/C28H31F3O4S/c1-4-6-7-8-19-9-12-23(25(13-19)33-3)26-14-21-10-11-22(15-24(21)35-26)36-18-20(16-28(29,30)31)17-34-27(32)5-2/h5,9-15,20H,2,4,6-8,16-18H2,1,3H3
InChIKeyOQHGQZAILKMZHX-UHFFFAOYSA-N
XLogP8.23
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 58.23
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

[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate
CID 146390920
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate
CID 146390995
[4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate
CID 146391460
[4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-tert-butyl-4-methylpent-3-enoate
CID 155265760
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate
CID 148851857
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
CID 146390582
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
CID 146390704
[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate
CID 154601578
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671
1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol
CID 153139364
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306070
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate
CID 146390672

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate?
The IUPAC name of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate (CID 146390909) is [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate.
What is the SMILES notation for [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate?
The canonical SMILES for [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate is C=CC(=O)OCC(CSc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1)CC(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate?
The InChIKey is OQHGQZAILKMZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O4S/c1-4-6-7-8-19-9-12-23(25(13-19)33-3)26-14-21-10-11-22(15-24(21)35-26)36-18-20(16-28(29,30)31)17-34-27(32)5-2/h5,9-15,20H,2,4,6-8,16-18H2,1,3H3.
What are the key properties of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate?
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate has a molecular weight of 520.61 g/mol, XLogP of 8.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate is sourced from PubChem (CID 146390909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).