2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C22H20F3NO5S — CID 11454130

IUPAC2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCOCc1c(CSc2ccc(OCC(=O)O)c(C)c2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3NO5S/c1-13-9-16(7-8-19(13)30-11-20(27)28)32-12-18-17(10-29-2)21(31-26-18)14-3-5-15(6-4-14)22(23,24)25/h3-9H,10-12H2,1-2H3,(H,27,28)
InChIKeyOXTVBEHPYFRGGT-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.57
Rot. Bonds9

About 2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 11454130) has the molecular formula C22H20F3NO5S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID11454130
Molecular FormulaC22H20F3NO5S
Molecular Weight467.47 g/mol
Exact Mass467.10
IUPAC Name2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCOCc1c(CSc2ccc(OCC(=O)O)c(C)c2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3NO5S/c1-13-9-16(7-8-19(13)30-11-20(27)28)32-12-18-17(10-29-2)21(31-26-18)14-3-5-15(6-4-14)22(23,24)25/h3-9H,10-12H2,1-2H3,(H,27,28)
InChIKeyOXTVBEHPYFRGGT-UHFFFAOYSA-N
XLogP5.57
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 11454130) is 2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is COCc1c(CSc2ccc(OCC(=O)O)c(C)c2)noc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is OXTVBEHPYFRGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5S/c1-13-9-16(7-8-19(13)30-11-20(27)28)32-12-18-17(10-29-2)21(31-26-18)14-3-5-15(6-4-14)22(23,24)25/h3-9H,10-12H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 467.47 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11454130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).