2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

C20H17F5O4S — CID 11282309

IUPAC2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC(COc2ccc(C(F)(F)F)cc2)=C(F)F)ccc1OCC(=O)O
InChIInChI=1S/C20H17F5O4S/c1-12-8-16(6-7-17(12)29-10-18(26)27)30-11-13(19(21)22)9-28-15-4-2-14(3-5-15)20(23,24)25/h2-8H,9-11H2,1H3,(H,26,27)
InChIKeySRMWAIBLFOUELU-UHFFFAOYSA-N
MW448.41 g/mol
LogP5.80
Rot. Bonds9

About 2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 11282309) has the molecular formula C20H17F5O4S and a molecular weight of 448.41 g/mol. Its IUPAC name is 2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID11282309
Molecular FormulaC20H17F5O4S
Molecular Weight448.41 g/mol
Exact Mass448.08
IUPAC Name2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC(COc2ccc(C(F)(F)F)cc2)=C(F)F)ccc1OCC(=O)O
InChIInChI=1S/C20H17F5O4S/c1-12-8-16(6-7-17(12)29-10-18(26)27)30-11-13(19(21)22)9-28-15-4-2-14(3-5-15)20(23,24)25/h2-8H,9-11H2,1H3,(H,26,27)
InChIKeySRMWAIBLFOUELU-UHFFFAOYSA-N
XLogP5.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (CID 11282309) is 2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)=C(F)F)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is SRMWAIBLFOUELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5O4S/c1-12-8-16(6-7-17(12)29-10-18(26)27)30-11-13(19(21)22)9-28-15-4-2-14(3-5-15)20(23,24)25/h2-8H,9-11H2,1H3,(H,26,27).
What are the key properties of 2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 448.41 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11282309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).