ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate

C28H27F3O4S — CID 67374887

IUPACethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC/C(=C\c2ccccc2)COc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C28H27F3O4S/c1-3-33-27(32)18-35-26-14-13-25(15-20(26)2)36-19-22(16-21-7-5-4-6-8-21)17-34-24-11-9-23(10-12-24)28(29,30)31/h4-16H,3,17-19H2,1-2H3/b22-16-
InChIKeyPTJVVKHIPMNNEP-JWGURIENSA-N
MW516.58 g/mol
LogP7.21
Rot. Bonds11

About ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate

ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate (PubChem CID 67374887) has the molecular formula C28H27F3O4S and a molecular weight of 516.58 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
PubChem CID67374887
Molecular FormulaC28H27F3O4S
Molecular Weight516.58 g/mol
Exact Mass516.16
IUPAC Nameethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC/C(=C\c2ccccc2)COc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C28H27F3O4S/c1-3-33-27(32)18-35-26-14-13-25(15-20(26)2)36-19-22(16-21-7-5-4-6-8-21)17-34-24-11-9-23(10-12-24)28(29,30)31/h4-16H,3,17-19H2,1-2H3/b22-16-
InChIKeyPTJVVKHIPMNNEP-JWGURIENSA-N
XLogP7.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
CID 70657660
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
ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate
CID 20768114
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
CID 46839120
ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate
CID 90754515
carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene
CID 159491499
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate
CID 24990051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate (CID 67374887) is ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate is CCOC(=O)COc1ccc(SC/C(=C\c2ccccc2)COc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate?
The InChIKey is PTJVVKHIPMNNEP-JWGURIENSA-N. The full InChI is InChI=1S/C28H27F3O4S/c1-3-33-27(32)18-35-26-14-13-25(15-20(26)2)36-19-22(16-21-7-5-4-6-8-21)17-34-24-11-9-23(10-12-24)28(29,30)31/h4-16H,3,17-19H2,1-2H3/b22-16-.
What are the key properties of ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate?
ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate has a molecular weight of 516.58 g/mol, XLogP of 7.21, 11 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-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 67374887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).