ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate

C23H27F3O5S — CID 59001940

IUPACethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC[C@H](COc2ccc(C(F)(F)F)cc2)OCC)cc1C
InChIInChI=1S/C23H27F3O5S/c1-4-28-19(13-30-18-8-6-17(7-9-18)23(24,25)26)15-32-20-10-11-21(16(3)12-20)31-14-22(27)29-5-2/h6-12,19H,4-5,13-15H2,1-3H3/t19-/m0/s1
InChIKeyNQYIEPYFPRQAPG-IBGZPJMESA-N
MW472.53 g/mol
LogP5.53
Rot. Bonds12

About ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate

ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate (PubChem CID 59001940) has the molecular formula C23H27F3O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
PubChem CID59001940
Molecular FormulaC23H27F3O5S
Molecular Weight472.53 g/mol
Exact Mass472.15
IUPAC Nameethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC[C@H](COc2ccc(C(F)(F)F)cc2)OCC)cc1C
InChIInChI=1S/C23H27F3O5S/c1-4-28-19(13-30-18-8-6-17(7-9-18)23(24,25)26)15-32-20-10-11-21(16(3)12-20)31-14-22(27)29-5-2/h6-12,19H,4-5,13-15H2,1-3H3/t19-/m0/s1
InChIKeyNQYIEPYFPRQAPG-IBGZPJMESA-N
XLogP5.53
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[2-(2-methoxy-2-oxoethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001936
ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate
CID 59001946
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
ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67374887
carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene
CID 161073545
2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid
CID 66670800
ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
CID 46839120
5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol
CID 121479683

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate (CID 59001940) is ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(SC[C@H](COc2ccc(C(F)(F)F)cc2)OCC)cc1C.
What is the InChIKey of ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate?
The InChIKey is NQYIEPYFPRQAPG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27F3O5S/c1-4-28-19(13-30-18-8-6-17(7-9-18)23(24,25)26)15-32-20-10-11-21(16(3)12-20)31-14-22(27)29-5-2/h6-12,19H,4-5,13-15H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate?
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate has a molecular weight of 472.53 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate is sourced from PubChem (CID 59001940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).