ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate

C28H33F3O4S — CID 58918003

IUPACethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate
SMILESCCCCC(CCSc1ccc(OCC(=O)OCC)c(C)c1)c1oc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C28H33F3O4S/c1-5-7-8-20(27-19(4)23-11-9-21(28(29,30)31)16-25(23)35-27)13-14-36-22-10-12-24(18(3)15-22)34-17-26(32)33-6-2/h9-12,15-16,20H,5-8,13-14,17H2,1-4H3
InChIKeyVCHLVGVKKKIFPJ-UHFFFAOYSA-N
MW522.63 g/mol
LogP8.47
Rot. Bonds12

About ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate

ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate (PubChem CID 58918003) has the molecular formula C28H33F3O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate
PubChem CID58918003
Molecular FormulaC28H33F3O4S
Molecular Weight522.63 g/mol
Exact Mass522.21
IUPAC Nameethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate
SMILESCCCCC(CCSc1ccc(OCC(=O)OCC)c(C)c1)c1oc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C28H33F3O4S/c1-5-7-8-20(27-19(4)23-11-9-21(28(29,30)31)16-25(23)35-27)13-14-36-22-10-12-24(18(3)15-22)34-17-26(32)33-6-2/h9-12,15-16,20H,5-8,13-14,17H2,1-4H3
InChIKeyVCHLVGVKKKIFPJ-UHFFFAOYSA-N
XLogP8.47
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 89085606
CID 89085606
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate
CID 143088429
ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate
CID 58713127
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67374887
ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate
CID 59001946
ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate
CID 20768114
ethyl 2-[4-[2-(2-methoxy-2-oxoethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001936
ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
CID 46839120
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 91265536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate (CID 58918003) is ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate is CCCCC(CCSc1ccc(OCC(=O)OCC)c(C)c1)c1oc2cc(C(F)(F)F)ccc2c1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate?
The InChIKey is VCHLVGVKKKIFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O4S/c1-5-7-8-20(27-19(4)23-11-9-21(28(29,30)31)16-25(23)35-27)13-14-36-22-10-12-24(18(3)15-22)34-17-26(32)33-6-2/h9-12,15-16,20H,5-8,13-14,17H2,1-4H3.
What are the key properties of ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate?
ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate has a molecular weight of 522.63 g/mol, XLogP of 8.47, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 58918003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).