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

C22H20F3NO4S — CID 11576030

IUPAC2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)no2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C22H20F3NO4S/c1-13-10-17(8-9-19(13)29-21(2,3)20(27)28)31-12-16-11-18(26-30-16)14-4-6-15(7-5-14)22(23,24)25/h4-11H,12H2,1-3H3,(H,27,28)
InChIKeyNGHOLMNRMWFRMR-UHFFFAOYSA-N
MW451.47 g/mol
LogP6.20
Rot. Bonds7

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

2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid (PubChem CID 11576030) has the molecular formula C22H20F3NO4S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
PubChem CID11576030
Molecular FormulaC22H20F3NO4S
Molecular Weight451.47 g/mol
Exact Mass451.11
IUPAC Name2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)no2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C22H20F3NO4S/c1-13-10-17(8-9-19(13)29-21(2,3)20(27)28)31-12-16-11-18(26-30-16)14-4-6-15(7-5-14)22(23,24)25/h4-11H,12H2,1-3H3,(H,27,28)
InChIKeyNGHOLMNRMWFRMR-UHFFFAOYSA-N
XLogP6.20
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid (CID 11576030) is 2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid is Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)no2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
The InChIKey is NGHOLMNRMWFRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4S/c1-13-10-17(8-9-19(13)29-21(2,3)20(27)28)31-12-16-11-18(26-30-16)14-4-6-15(7-5-14)22(23,24)25/h4-11H,12H2,1-3H3,(H,27,28).
What are the key properties of 2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid has a molecular weight of 451.47 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 11576030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).