methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate

C26H25F3O5S — CID 20827053

IUPACmethyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C26H25F3O5S/c1-17-12-24(23(31-2)13-22(17)34-15-25(30)32-3)35-16-19-6-10-21(11-7-19)33-14-18-4-8-20(9-5-18)26(27,28)29/h4-13H,14-16H2,1-3H3
InChIKeyRTBSBIGLBCOBGP-UHFFFAOYSA-N
MW506.54 g/mol
LogP6.45
Rot. Bonds10

About methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate

methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate (PubChem CID 20827053) has the molecular formula C26H25F3O5S and a molecular weight of 506.54 g/mol. Its IUPAC name is methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate
PubChem CID20827053
Molecular FormulaC26H25F3O5S
Molecular Weight506.54 g/mol
Exact Mass506.14
IUPAC Namemethyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C26H25F3O5S/c1-17-12-24(23(31-2)13-22(17)34-15-25(30)32-3)35-16-19-6-10-21(11-7-19)33-14-18-4-8-20(9-5-18)26(27,28)29/h4-13H,14-16H2,1-3H3
InChIKeyRTBSBIGLBCOBGP-UHFFFAOYSA-N
XLogP6.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate (CID 20827053) is methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate is COC(=O)COc1cc(OC)c(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc1C.
What is the InChIKey of methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate?
The InChIKey is RTBSBIGLBCOBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O5S/c1-17-12-24(23(31-2)13-22(17)34-15-25(30)32-3)35-16-19-6-10-21(11-7-19)33-14-18-4-8-20(9-5-18)26(27,28)29/h4-13H,14-16H2,1-3H3.
What are the key properties of methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate?
methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate has a molecular weight of 506.54 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 20827053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).