ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate

C23H27F3O5S2 — CID 59001946

IUPACethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OCSC)cc1C
InChIInChI=1S/C23H27F3O5S2/c1-4-28-22(27)13-30-21-10-9-20(11-16(21)2)33-14-19(31-15-32-3)12-29-18-7-5-17(6-8-18)23(24,25)26/h5-11,19H,4,12-15H2,1-3H3
InChIKeySOCYBFSMKAORHQ-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.83
Rot. Bonds13

About ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate

ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate (PubChem CID 59001946) has the molecular formula C23H27F3O5S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate
PubChem CID59001946
Molecular FormulaC23H27F3O5S2
Molecular Weight504.59 g/mol
Exact Mass504.13
IUPAC Nameethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OCSC)cc1C
InChIInChI=1S/C23H27F3O5S2/c1-4-28-22(27)13-30-21-10-9-20(11-16(21)2)33-14-19(31-15-32-3)12-29-18-7-5-17(6-8-18)23(24,25)26/h5-11,19H,4,12-15H2,1-3H3
InChIKeySOCYBFSMKAORHQ-UHFFFAOYSA-N
XLogP5.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
ethyl 2-[4-[2-(2-methoxy-2-oxoethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001936
carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
CID 159554415
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
CID 59001989
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate
CID 20768114
carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene
CID 161073545
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-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
CID 46839120
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
CID 159280522
2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid
CID 66670800

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate (CID 59001946) is ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate is CCOC(=O)COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OCSC)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate?
The InChIKey is SOCYBFSMKAORHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O5S2/c1-4-28-22(27)13-30-21-10-9-20(11-16(21)2)33-14-19(31-15-32-3)12-29-18-7-5-17(6-8-18)23(24,25)26/h5-11,19H,4,12-15H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate?
ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate has a molecular weight of 504.59 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 59001946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).