2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid

C21H21F3O3S — CID 11246863

IUPAC2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid
SMILESC=C(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C21H21F3O3S/c1-14(3-4-16-5-7-17(8-6-16)21(22,23)24)13-28-18-9-10-19(15(2)11-18)27-12-20(25)26/h5-11H,1,3-4,12-13H2,2H3,(H,25,26)
InChIKeyHEPNXVIVFIGYLC-UHFFFAOYSA-N
MW410.46 g/mol
LogP5.76
Rot. Bonds9

About 2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid (PubChem CID 11246863) has the molecular formula C21H21F3O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid
PubChem CID11246863
Molecular FormulaC21H21F3O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid
SMILESC=C(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C21H21F3O3S/c1-14(3-4-16-5-7-17(8-6-16)21(22,23)24)13-28-18-9-10-19(15(2)11-18)27-12-20(25)26/h5-11H,1,3-4,12-13H2,2H3,(H,25,26)
InChIKeyHEPNXVIVFIGYLC-UHFFFAOYSA-N
XLogP5.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid (CID 11246863) is 2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid is C=C(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid?
The InChIKey is HEPNXVIVFIGYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O3S/c1-14(3-4-16-5-7-17(8-6-16)21(22,23)24)13-28-18-9-10-19(15(2)11-18)27-12-20(25)26/h5-11H,1,3-4,12-13H2,2H3,(H,25,26).
What are the key properties of 2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid has a molecular weight of 410.46 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 11246863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).