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

C22H20F3NO5S — CID 20827058

IUPACmethyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc1C
InChIInChI=1S/C22H20F3NO5S/c1-13-8-20(19(28-2)10-17(13)30-11-21(27)29-3)32-12-16-9-18(31-26-16)14-4-6-15(7-5-14)22(23,24)25/h4-10H,11-12H2,1-3H3
InChIKeyPPYLECZZTUJEIG-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.52
Rot. Bonds8

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

methyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate (PubChem CID 20827058) has the molecular formula C22H20F3NO5S and a molecular weight of 467.47 g/mol. Its IUPAC name is methyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate
PubChem CID20827058
Molecular FormulaC22H20F3NO5S
Molecular Weight467.47 g/mol
Exact Mass467.10
IUPAC Namemethyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc1C
InChIInChI=1S/C22H20F3NO5S/c1-13-8-20(19(28-2)10-17(13)30-11-21(27)29-3)32-12-16-9-18(31-26-16)14-4-6-15(7-5-14)22(23,24)25/h4-10H,11-12H2,1-3H3
InChIKeyPPYLECZZTUJEIG-UHFFFAOYSA-N
XLogP5.52
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate (CID 20827058) is methyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate is COC(=O)COc1cc(OC)c(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc1C.
What is the InChIKey of methyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate?
The InChIKey is PPYLECZZTUJEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5S/c1-13-8-20(19(28-2)10-17(13)30-11-21(27)29-3)32-12-16-9-18(31-26-16)14-4-6-15(7-5-14)22(23,24)25/h4-10H,11-12H2,1-3H3.
What are the key properties of methyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate?
methyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate has a molecular weight of 467.47 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 20827058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).