2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid

C24H21F3O4S — CID 10217174

IUPAC2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H21F3O4S/c1-15-10-22(21(30-2)12-20(15)31-13-23(28)29)32-14-16-6-8-17(9-7-16)18-4-3-5-19(11-18)24(25,26)27/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyWPLMYOVJSNXPMK-UHFFFAOYSA-N
MW462.49 g/mol
LogP6.45
Rot. Bonds8

About 2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid

2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10217174) has the molecular formula C24H21F3O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10217174
Molecular FormulaC24H21F3O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H21F3O4S/c1-15-10-22(21(30-2)12-20(15)31-13-23(28)29)32-14-16-6-8-17(9-7-16)18-4-3-5-19(11-18)24(25,26)27/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyWPLMYOVJSNXPMK-UHFFFAOYSA-N
XLogP6.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid (CID 10217174) is 2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid is COc1cc(OCC(=O)O)c(C)cc1SCc1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is WPLMYOVJSNXPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O4S/c1-15-10-22(21(30-2)12-20(15)31-13-23(28)29)32-14-16-6-8-17(9-7-16)18-4-3-5-19(11-18)24(25,26)27/h3-12H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid?
2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 462.49 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-4-[[4-[3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10217174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).