2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid

C22H25F3O5S — CID 11155356

IUPAC2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCCOCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C22H25F3O5S/c1-3-28-11-16(12-29-18-6-4-17(5-7-18)22(23,24)25)14-31-19-8-9-20(15(2)10-19)30-13-21(26)27/h4-10,16H,3,11-14H2,1-2H3,(H,26,27)
InChIKeyWMDITBUCSIRSPY-UHFFFAOYSA-N
MW458.50 g/mol
LogP5.30
Rot. Bonds12

About 2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 11155356) has the molecular formula C22H25F3O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID11155356
Molecular FormulaC22H25F3O5S
Molecular Weight458.50 g/mol
Exact Mass458.14
IUPAC Name2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCCOCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C22H25F3O5S/c1-3-28-11-16(12-29-18-6-4-17(5-7-18)22(23,24)25)14-31-19-8-9-20(15(2)10-19)30-13-21(26)27/h4-10,16H,3,11-14H2,1-2H3,(H,26,27)
InChIKeyWMDITBUCSIRSPY-UHFFFAOYSA-N
XLogP5.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid (CID 11155356) is 2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid is CCOCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is WMDITBUCSIRSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O5S/c1-3-28-11-16(12-29-18-6-4-17(5-7-18)22(23,24)25)14-31-19-8-9-20(15(2)10-19)30-13-21(26)27/h4-10,16H,3,11-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 458.50 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11155356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).