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

C21H20ClF3O3S — CID 11166708

IUPAC2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid
SMILESCC(C)=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C21H20ClF3O3S/c1-13(2)15(11-28-17-6-4-16(5-7-17)21(23,24)25)12-29-19-8-3-14(9-18(19)22)10-20(26)27/h3-9H,10-12H2,1-2H3,(H,26,27)
InChIKeyPMLQJRXQVVZTBP-UHFFFAOYSA-N
MW444.90 g/mol
LogP6.49
Rot. Bonds8

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

2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid (PubChem CID 11166708) has the molecular formula C21H20ClF3O3S and a molecular weight of 444.90 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid
PubChem CID11166708
Molecular FormulaC21H20ClF3O3S
Molecular Weight444.90 g/mol
Exact Mass444.08
IUPAC Name2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid
SMILESCC(C)=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C21H20ClF3O3S/c1-13(2)15(11-28-17-6-4-16(5-7-17)21(23,24)25)12-29-19-8-3-14(9-18(19)22)10-20(26)27/h3-9H,10-12H2,1-2H3,(H,26,27)
InChIKeyPMLQJRXQVVZTBP-UHFFFAOYSA-N
XLogP6.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-Chloro-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137642920
(2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid
CID 167713175
Methyl 2-(2-chlorophenyl)sulfanyl-2-(4-methoxyphenyl)penta-3,4-dienoate
CID 23248189
2-[3-Chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid
CID 11178408
2-[3-Chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid
CID 11178409
2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic Acid
CID 11223800
2-[3-Chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid
CID 11305047
2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic Acid
CID 11453276
2-[3-chloro-4-[(2R)-2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid
CID 11465458
Ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
CID 13094104
S-ethoxycarbonylmethyl 3-(2'-chloro-4'-trifluoromethylphenoxy)phenylthioacetate
CID 13630155
7-(4-Fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid
CID 19878707

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid (CID 11166708) is 2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid is CC(C)=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid?
The InChIKey is PMLQJRXQVVZTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3O3S/c1-13(2)15(11-28-17-6-4-16(5-7-17)21(23,24)25)12-29-19-8-3-14(9-18(19)22)10-20(26)27/h3-9H,10-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid?
2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid has a molecular weight of 444.90 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 11166708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).