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

C26H25F3O4S — CID 20827044

IUPACmethyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C26H25F3O4S/c1-17-14-24(23(31-2)15-22(17)33-16-25(30)32-3)34-13-12-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(27,28)29/h4-11,14-15H,12-13,16H2,1-3H3
InChIKeyZIHCUSUALKPHDW-UHFFFAOYSA-N
MW490.54 g/mol
LogP6.58
Rot. Bonds9

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

methyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate (PubChem CID 20827044) has the molecular formula C26H25F3O4S and a molecular weight of 490.54 g/mol. Its IUPAC name is methyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate
PubChem CID20827044
Molecular FormulaC26H25F3O4S
Molecular Weight490.54 g/mol
Exact Mass490.14
IUPAC Namemethyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C26H25F3O4S/c1-17-14-24(23(31-2)15-22(17)33-16-25(30)32-3)34-13-12-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(27,28)29/h4-11,14-15H,12-13,16H2,1-3H3
InChIKeyZIHCUSUALKPHDW-UHFFFAOYSA-N
XLogP6.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate (CID 20827044) is methyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate is COC(=O)COc1cc(OC)c(SCCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C.
What is the InChIKey of methyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate?
The InChIKey is ZIHCUSUALKPHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O4S/c1-17-14-24(23(31-2)15-22(17)33-16-25(30)32-3)34-13-12-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(27,28)29/h4-11,14-15H,12-13,16H2,1-3H3.
What are the key properties of methyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate?
methyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate has a molecular weight of 490.54 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methoxy-2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 20827044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).