methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate

C24H20ClF3O3S — CID 90988024

IUPACmethyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(SCc2ccccc2-c2ccc(Cl)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C24H20ClF3O3S/c1-15-11-18(8-10-22(15)31-13-23(29)30-2)32-14-17-5-3-4-6-19(17)16-7-9-21(25)20(12-16)24(26,27)28/h3-12H,13-14H2,1-2H3
InChIKeyLVSNFYNESCFNJP-UHFFFAOYSA-N
MW480.94 g/mol
LogP7.18
Rot. Bonds7

About methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate

methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate (PubChem CID 90988024) has the molecular formula C24H20ClF3O3S and a molecular weight of 480.94 g/mol. Its IUPAC name is methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate
PubChem CID90988024
Molecular FormulaC24H20ClF3O3S
Molecular Weight480.94 g/mol
Exact Mass480.08
IUPAC Namemethyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(SCc2ccccc2-c2ccc(Cl)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C24H20ClF3O3S/c1-15-11-18(8-10-22(15)31-13-23(29)30-2)32-14-17-5-3-4-6-19(17)16-7-9-21(25)20(12-16)24(26,27)28/h3-12H,13-14H2,1-2H3
InChIKeyLVSNFYNESCFNJP-UHFFFAOYSA-N
XLogP7.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.94
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate with MolForge

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Related Compounds

2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 22280076
methyl 2-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]-2-methylphenoxy]acetate
CID 20827023
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 11540081
methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 20827031
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate
CID 20827045
methyl 2-[4-formyl-2-(trifluoromethyl)phenoxy]acetate
CID 63320737
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
2-[4-[(E)-3-(4-bromophenyl)-3-[4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10008920
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate (CID 90988024) is methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate is COC(=O)COc1ccc(SCc2ccccc2-c2ccc(Cl)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate?
The InChIKey is LVSNFYNESCFNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3O3S/c1-15-11-18(8-10-22(15)31-13-23(29)30-2)32-14-17-5-3-4-6-19(17)16-7-9-21(25)20(12-16)24(26,27)28/h3-12H,13-14H2,1-2H3.
What are the key properties of methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate?
methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate has a molecular weight of 480.94 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 90988024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).