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

C29H33F3O4S — CID 146390920

IUPAC[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CSc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1)CC(F)(F)F
InChIInChI=1S/C29H33F3O4S/c1-5-6-7-8-20-9-12-24(26(13-20)34-4)27-14-22-10-11-23(15-25(22)36-27)37-18-21(16-29(30,31)32)17-35-28(33)19(2)3/h9-15,21H,2,5-8,16-18H2,1,3-4H3
InChIKeySALVYFHZBMOBTF-UHFFFAOYSA-N
MW534.64 g/mol
LogP8.62
Rot. Bonds13

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

[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate (PubChem CID 146390920) has the molecular formula C29H33F3O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate
PubChem CID146390920
Molecular FormulaC29H33F3O4S
Molecular Weight534.64 g/mol
Exact Mass534.21
IUPAC Name[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CSc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1)CC(F)(F)F
InChIInChI=1S/C29H33F3O4S/c1-5-6-7-8-20-9-12-24(26(13-20)34-4)27-14-22-10-11-23(15-25(22)36-27)37-18-21(16-29(30,31)32)17-35-28(33)19(2)3/h9-15,21H,2,5-8,16-18H2,1,3-4H3
InChIKeySALVYFHZBMOBTF-UHFFFAOYSA-N
XLogP8.62
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 58.62
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] prop-2-enoate
CID 146390909
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate
CID 146390672
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
CID 153306106
[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
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate
CID 148851857
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate
CID 146390995
[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
CID 154601477
1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol
CID 153139364
[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 155005032
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate
CID 146390860

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] 2-methylprop-2-enoate?
The IUPAC name of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate (CID 146390920) is [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate?
The canonical SMILES for [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate is C=C(C)C(=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] 2-methylprop-2-enoate?
The InChIKey is SALVYFHZBMOBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3O4S/c1-5-6-7-8-20-9-12-24(26(13-20)34-4)27-14-22-10-11-23(15-25(22)36-27)37-18-21(16-29(30,31)32)17-35-28(33)19(2)3/h9-15,21H,2,5-8,16-18H2,1,3-4H3.
What are the key properties of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate?
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate has a molecular weight of 534.64 g/mol, XLogP of 8.62, 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] 2-methylprop-2-enoate is sourced from PubChem (CID 146390920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).