2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid

C21H18F3NO5S — CID 10173786

IUPAC2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCc1cc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C21H18F3NO5S/c1-12-7-19(18(28-2)9-17(12)29-10-20(26)27)31-11-15-8-16(25-30-15)13-3-5-14(6-4-13)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeyGSPKTIOMMLSIHT-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.43
Rot. Bonds8

About 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid

2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10173786) has the molecular formula C21H18F3NO5S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10173786
Molecular FormulaC21H18F3NO5S
Molecular Weight453.44 g/mol
Exact Mass453.09
IUPAC Name2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCc1cc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C21H18F3NO5S/c1-12-7-19(18(28-2)9-17(12)29-10-20(26)27)31-11-15-8-16(25-30-15)13-3-5-14(6-4-13)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeyGSPKTIOMMLSIHT-UHFFFAOYSA-N
XLogP5.43
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid with MolForge

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Related Compounds

{2-Methyl-4-[3-(4-trifluoromethyl-phenyl)-isoxazol-5-ylmethylsulfanyl]-phenoxy}-acetic Acid
CID 22229253
{2-Methyl-4-[5-(4-trifluoromethyl-phenyl)-isoxazol-3-ylmethylsulfanyl]-phenoxy}-acetic acid
CID 22229314
{5-Methoxy-2-methyl-4-[5-(4-trifluoromethyl-phenyl)-isoxazol-3-ylmethylsulfanyl]-phenoxy}-acetic acid
CID 10310542
{6-[5-(4-Trifluoromethyl-phenyl)-isoxazol-3-ylmethylsulfanyl]-chroman-2-yl}-acetic acid
CID 11396735
2-[4-[[4-(Methoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 11454130
2-Methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid
CID 11546618
2-Methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 11576030
Methyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 20827005
{2-Methyl-4-[5-(4-trifluoromethyl-phenyl)-isoxazol-3-ylmethylsulfanyl]-phenoxy}-acetic acid methyl ester
CID 20827014
Methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 20827048
Methyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate
CID 20827058
{7-[3-(4-Trifluoromethyl-phenyl)-isoxazol-5-ylmethylsulfanyl]-indan-4-yloxy}-acetic Acid Methyl Ester
CID 20827073

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid (CID 10173786) is 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid is COc1cc(OCC(=O)O)c(C)cc1SCc1cc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is GSPKTIOMMLSIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5S/c1-12-7-19(18(28-2)9-17(12)29-10-20(26)27)31-11-15-8-16(25-30-15)13-3-5-14(6-4-13)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 453.44 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10173786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).