2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid

C20H20ClF3O5S — CID 66670729

IUPAC2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid
SMILESCCOC(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C20H20ClF3O5S/c1-2-27-16(11-28-14-4-6-15(7-5-14)29-20(22,23)24)12-30-18-8-3-13(9-17(18)21)10-19(25)26/h3-9,16H,2,10-12H2,1H3,(H,25,26)
InChIKeyJBIPXMMZJQBRBX-UHFFFAOYSA-N
MW464.89 g/mol
LogP5.44
Rot. Bonds11

About 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid

2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid (PubChem CID 66670729) has the molecular formula C20H20ClF3O5S and a molecular weight of 464.89 g/mol. Its IUPAC name is 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid
PubChem CID66670729
Molecular FormulaC20H20ClF3O5S
Molecular Weight464.89 g/mol
Exact Mass464.07
IUPAC Name2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid
SMILESCCOC(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C20H20ClF3O5S/c1-2-27-16(11-28-14-4-6-15(7-5-14)29-20(22,23)24)12-30-18-8-3-13(9-17(18)21)10-19(25)26/h3-9,16H,2,10-12H2,1H3,(H,25,26)
InChIKeyJBIPXMMZJQBRBX-UHFFFAOYSA-N
XLogP5.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.89
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-Chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid
CID 11166708
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
2-[4-[2-Chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoic acid
CID 20278421
Ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate
CID 20382435
Ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate
CID 22761019
[3-Chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]methyl acetate
CID 57882821

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid (CID 66670729) is 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid is CCOC(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid?
The InChIKey is JBIPXMMZJQBRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O5S/c1-2-27-16(11-28-14-4-6-15(7-5-14)29-20(22,23)24)12-30-18-8-3-13(9-17(18)21)10-19(25)26/h3-9,16H,2,10-12H2,1H3,(H,25,26).
What are the key properties of 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid?
2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid has a molecular weight of 464.89 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 66670729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).