2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid

C22H25F3O4S — CID 11351221

IUPAC2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C22H25F3O4S/c1-3-28-18(9-6-16-4-7-17(8-5-16)22(23,24)25)14-30-19-10-11-20(15(2)12-19)29-13-21(26)27/h4-5,7-8,10-12,18H,3,6,9,13-14H2,1-2H3,(H,26,27)
InChIKeyMYJXROCQWAHVTL-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.61
Rot. Bonds11

About 2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 11351221) has the molecular formula C22H25F3O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID11351221
Molecular FormulaC22H25F3O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C22H25F3O4S/c1-3-28-18(9-6-16-4-7-17(8-5-16)22(23,24)25)14-30-19-10-11-20(15(2)12-19)29-13-21(26)27/h4-5,7-8,10-12,18H,3,6,9,13-14H2,1-2H3,(H,26,27)
InChIKeyMYJXROCQWAHVTL-UHFFFAOYSA-N
XLogP5.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid (CID 11351221) is 2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid is CCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is MYJXROCQWAHVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4S/c1-3-28-18(9-6-16-4-7-17(8-5-16)22(23,24)25)14-30-19-10-11-20(15(2)12-19)29-13-21(26)27/h4-5,7-8,10-12,18H,3,6,9,13-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 442.50 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11351221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).