2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid

C22H23F3O4S — CID 11293589

IUPAC2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid
SMILESCC(C)=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C22H23F3O4S/c1-14(2)16(11-28-18-6-4-17(5-7-18)22(23,24)25)13-30-19-8-9-20(15(3)10-19)29-12-21(26)27/h4-10H,11-13H2,1-3H3,(H,26,27)
InChIKeyLJCRCLUTGXIGOZ-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.98
Rot. Bonds9

About 2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 11293589) has the molecular formula C22H23F3O4S and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID11293589
Molecular FormulaC22H23F3O4S
Molecular Weight440.48 g/mol
Exact Mass440.13
IUPAC Name2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid
SMILESCC(C)=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C22H23F3O4S/c1-14(2)16(11-28-18-6-4-17(5-7-18)22(23,24)25)13-30-19-8-9-20(15(3)10-19)29-12-21(26)27/h4-10H,11-13H2,1-3H3,(H,26,27)
InChIKeyLJCRCLUTGXIGOZ-UHFFFAOYSA-N
XLogP5.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid (CID 11293589) is 2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid is CC(C)=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is LJCRCLUTGXIGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O4S/c1-14(2)16(11-28-18-6-4-17(5-7-18)22(23,24)25)13-30-19-8-9-20(15(3)10-19)29-12-21(26)27/h4-10H,11-13H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 440.48 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 11293589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).