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

C21H18F3NO4S — CID 11546618

IUPAC2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid
SMILESCC(C)(Sc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)no2)cc1)C(=O)O
InChIInChI=1S/C21H18F3NO4S/c1-20(2,19(26)27)30-17-9-7-15(8-10-17)28-12-16-11-18(25-29-16)13-3-5-14(6-4-13)21(22,23)24/h3-11H,12H2,1-2H3,(H,26,27)
InChIKeyHAJLIXIIWRTPOH-UHFFFAOYSA-N
MW437.44 g/mol
LogP5.89
Rot. Bonds7

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

2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid (PubChem CID 11546618) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid
PubChem CID11546618
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid
SMILESCC(C)(Sc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)no2)cc1)C(=O)O
InChIInChI=1S/C21H18F3NO4S/c1-20(2,19(26)27)30-17-9-7-15(8-10-17)28-12-16-11-18(25-29-16)13-3-5-14(6-4-13)21(22,23)24/h3-11H,12H2,1-2H3,(H,26,27)
InChIKeyHAJLIXIIWRTPOH-UHFFFAOYSA-N
XLogP5.89
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[(4-Fluorophenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1480817
{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
2-[4-[[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methoxy]phenyl]sulfonylacetic acid
CID 145964802
2-[4-[[3-(3,5-Dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145977404
2-[4-[[3-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methoxy]phenyl]sulfonylacetic acid
CID 145977668
Ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate
CID 90671531
2-[[3-(4-Methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 90671537
2-[4-[[3-(3,5-Dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]phenyl]sulfinylacetic acid
CID 172455175
(S)-2-ethoxy-3-(4-((3-methyl-5-(4-(3-methylisoxazol-5-yl)phenyl)thiophen-2-yl)methoxy)phenyl)propionic acid
CID 25008973
2-Ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68555115
3-Phenyl-5-{[3-(trifluoromethyl)phenoxy]methyl}isoxazole
CID 1480816

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid (CID 11546618) is 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid is CC(C)(Sc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)no2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid?
The InChIKey is HAJLIXIIWRTPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-20(2,19(26)27)30-17-9-7-15(8-10-17)28-12-16-11-18(25-29-16)13-3-5-14(6-4-13)21(22,23)24/h3-11H,12H2,1-2H3,(H,26,27).
What are the key properties of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid has a molecular weight of 437.44 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methoxy]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 11546618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).