ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid

C69H81F9O12S3 — CID 157278458

IUPACethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC(C)C(=O)O)c(C)c1.CCOC(=O)C(C)Oc1ccc(SCC(CC)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(=O)COc1ccc(SCC(CC)COc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C24H29F3O4S.C23H27F3O4S.C22H25F3O4S/c1-5-18(14-30-20-9-7-19(8-10-20)24(25,26)27)15-32-21-11-12-22(16(3)13-21)31-17(4)23(28)29-6-2;1-4-17(13-29-19-8-6-18(7-9-19)23(24,25)26)15-31-20-10-11-21(16(3)12-20)30-14-22(27)28-5-2;1-4-16(12-28-18-7-5-17(6-8-18)22(23,24)25)13-30-19-9-10-20(14(2)11-19)29-15(3)21(26)27/h7-13,17-18H,5-6,14-15H2,1-4H3;6-12,17H,4-5,13-15H2,1-3H3;5-11,15-16H,4,12-13H2,1-3H3,(H,26,27)
InChIKeyAZJNIVBFVKOBAV-UHFFFAOYSA-N
MW1369.58 g/mol
LogP18.76
Rot. Bonds32

About ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid

ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid (PubChem CID 157278458) has the molecular formula C69H81F9O12S3 and a molecular weight of 1369.58 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid
PubChem CID157278458
Molecular FormulaC69H81F9O12S3
Molecular Weight1369.58 g/mol
Exact Mass1368.47
IUPAC Nameethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC(C)C(=O)O)c(C)c1.CCOC(=O)C(C)Oc1ccc(SCC(CC)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(=O)COc1ccc(SCC(CC)COc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C24H29F3O4S.C23H27F3O4S.C22H25F3O4S/c1-5-18(14-30-20-9-7-19(8-10-20)24(25,26)27)15-32-21-11-12-22(16(3)13-21)31-17(4)23(28)29-6-2;1-4-17(13-29-19-8-6-18(7-9-19)23(24,25)26)15-31-20-10-11-21(16(3)12-20)30-14-22(27)28-5-2;1-4-16(12-28-18-7-5-17(6-8-18)22(23,24)25)13-30-19-9-10-20(14(2)11-19)29-15(3)21(26)27/h7-13,17-18H,5-6,14-15H2,1-4H3;6-12,17H,4-5,13-15H2,1-3H3;5-11,15-16H,4,12-13H2,1-3H3,(H,26,27)
InChIKeyAZJNIVBFVKOBAV-UHFFFAOYSA-N
XLogP18.76
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.58
LogP ≤ 518.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid?
The IUPAC name of ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid (CID 157278458) is ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid.
What is the SMILES notation for ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid?
The canonical SMILES for ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid is CCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC(C)C(=O)O)c(C)c1.CCOC(=O)C(C)Oc1ccc(SCC(CC)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(=O)COc1ccc(SCC(CC)COc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid?
The InChIKey is AZJNIVBFVKOBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O4S.C23H27F3O4S.C22H25F3O4S/c1-5-18(14-30-20-9-7-19(8-10-20)24(25,26)27)15-32-21-11-12-22(16(3)13-21)31-17(4)23(28)29-6-2;1-4-17(13-29-19-8-6-18(7-9-19)23(24,25)26)15-31-20-10-11-21(16(3)12-20)30-14-22(27)28-5-2;1-4-16(12-28-18-7-5-17(6-8-18)22(23,24)25)13-30-19-9-10-20(14(2)11-19)29-15(3)21(26)27/h7-13,17-18H,5-6,14-15H2,1-4H3;6-12,17H,4-5,13-15H2,1-3H3;5-11,15-16H,4,12-13H2,1-3H3,(H,26,27).
What are the key properties of ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid?
ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid has a molecular weight of 1369.58 g/mol, XLogP of 18.76, 32 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoate;2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 157278458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).