ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane

C94H114F12O21S4 — CID 160977985

IUPACethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane
SMILESC.CCC(O)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.CCOC(=O)COc1ccc(SCC(O)(CC)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(=O)COc1ccc(SCC(O)(CC)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(=O)COc1ccc(SCC2(COc3ccc(C(F)(F)F)cc3)CO2)cc1C.CCOCC
InChIInChI=1S/2C23H27F3O5S.C22H23F3O5S.C21H23F3O5S.C4H10O.CH4/c2*1-4-22(28,14-31-18-8-6-17(7-9-18)23(24,25)26)15-32-19-10-11-20(16(3)12-19)30-13-21(27)29-5-2;1-3-27-20(26)11-28-19-9-8-18(10-15(19)2)31-14-21(13-30-21)12-29-17-6-4-16(5-7-17)22(23,24)25;1-3-20(27,12-29-16-6-4-15(5-7-16)21(22,23)24)13-30-17-8-9-18(14(2)10-17)28-11-19(25)26;1-3-5-4-2;/h2*6-12,28H,4-5,13-15H2,1-3H3;4-10H,3,11-14H2,1-2H3;4-10,27H,3,11-13H2,1-2H3,(H,25,26);3-4H2,1-2H3;1H4
InChIKeySZCZNKRLCZEBEC-UHFFFAOYSA-N
MW1936.17 g/mol
LogP21.90
Rot. Bonds44

About ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane

ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane (PubChem CID 160977985) has the molecular formula C94H114F12O21S4 and a molecular weight of 1936.17 g/mol. Its IUPAC name is ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane.

Molecular Properties

Compound Nameethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane
PubChem CID160977985
Molecular FormulaC94H114F12O21S4
Molecular Weight1936.17 g/mol
Exact Mass1934.65
IUPAC Nameethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane
SMILESC.CCC(O)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.CCOC(=O)COc1ccc(SCC(O)(CC)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(=O)COc1ccc(SCC(O)(CC)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(=O)COc1ccc(SCC2(COc3ccc(C(F)(F)F)cc3)CO2)cc1C.CCOCC
InChIInChI=1S/2C23H27F3O5S.C22H23F3O5S.C21H23F3O5S.C4H10O.CH4/c2*1-4-22(28,14-31-18-8-6-17(7-9-18)23(24,25)26)15-32-19-10-11-20(16(3)12-19)30-13-21(27)29-5-2;1-3-27-20(26)11-28-19-9-8-18(10-15(19)2)31-14-21(13-30-21)12-29-17-6-4-16(5-7-17)22(23,24)25;1-3-20(27,12-29-16-6-4-15(5-7-16)21(22,23)24)13-30-17-8-9-18(14(2)10-17)28-11-19(25)26;1-3-5-4-2;/h2*6-12,28H,4-5,13-15H2,1-3H3;4-10H,3,11-14H2,1-2H3;4-10,27H,3,11-13H2,1-2H3,(H,25,26);3-4H2,1-2H3;1H4
InChIKeySZCZNKRLCZEBEC-UHFFFAOYSA-N
XLogP21.90
TPSA272.49 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds44
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001936.17
LogP ≤ 521.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67374887
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
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
ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
CID 46839120
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate
CID 101157474

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane?
The IUPAC name of ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane (CID 160977985) is ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane.
What is the SMILES notation for ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane?
The canonical SMILES for ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane is C.CCC(O)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.CCOC(=O)COc1ccc(SCC(O)(CC)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(=O)COc1ccc(SCC(O)(CC)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(=O)COc1ccc(SCC2(COc3ccc(C(F)(F)F)cc3)CO2)cc1C.CCOCC.
What is the InChIKey of ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane?
The InChIKey is SZCZNKRLCZEBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27F3O5S.C22H23F3O5S.C21H23F3O5S.C4H10O.CH4/c2*1-4-22(28,14-31-18-8-6-17(7-9-18)23(24,25)26)15-32-19-10-11-20(16(3)12-19)30-13-21(27)29-5-2;1-3-27-20(26)11-28-19-9-8-18(10-15(19)2)31-14-21(13-30-21)12-29-17-6-4-16(5-7-17)22(23,24)25;1-3-20(27,12-29-16-6-4-15(5-7-16)21(22,23)24)13-30-17-8-9-18(14(2)10-17)28-11-19(25)26;1-3-5-4-2;/h2*6-12,28H,4-5,13-15H2,1-3H3;4-10H,3,11-14H2,1-2H3;4-10,27H,3,11-13H2,1-2H3,(H,25,26);3-4H2,1-2H3;1H4.
What are the key properties of ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane?
ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane has a molecular weight of 1936.17 g/mol, XLogP of 21.90, 44 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane is sourced from PubChem (CID 160977985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).