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

C26H25F3O5S — CID 20827045

IUPACmethyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCc2ccccc2OCc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C26H25F3O5S/c1-17-12-24(23(31-2)13-22(17)34-15-25(30)32-3)35-16-19-6-4-5-7-21(19)33-14-18-8-10-20(11-9-18)26(27,28)29/h4-13H,14-16H2,1-3H3
InChIKeyQKEKSHDGTKEXDJ-UHFFFAOYSA-N
MW506.54 g/mol
LogP6.45
Rot. Bonds10

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

methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate (PubChem CID 20827045) 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-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate
PubChem CID20827045
Molecular FormulaC26H25F3O5S
Molecular Weight506.54 g/mol
Exact Mass506.14
IUPAC Namemethyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCc2ccccc2OCc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C26H25F3O5S/c1-17-12-24(23(31-2)13-22(17)34-15-25(30)32-3)35-16-19-6-4-5-7-21(19)33-14-18-8-10-20(11-9-18)26(27,28)29/h4-13H,14-16H2,1-3H3
InChIKeyQKEKSHDGTKEXDJ-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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Related Compounds

2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10310542
methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate
CID 69468711
methyl 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827092
2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 87953253
2-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene
CID 177493638
N-[(2-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272108
2-(2-methoxyphenoxy)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26732878
1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 159682863
methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate
CID 90988024
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 71069826
methyl 2-(2-benzylphenoxy)acetate
CID 43237517

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate (CID 20827045) is methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate is COC(=O)COc1cc(OC)c(SCc2ccccc2OCc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate?
The InChIKey is QKEKSHDGTKEXDJ-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)35-16-19-6-4-5-7-21(19)33-14-18-8-10-20(11-9-18)26(27,28)29/h4-13H,14-16H2,1-3H3.
What are the key properties of methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate?
methyl 2-[5-methoxy-2-methyl-4-[[2-[[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-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 20827045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).