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

C21H18F3NO4S — CID 20827005

IUPACmethyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(SCc2cc(-c3ccc(C(F)(F)F)cc3)no2)cc1C
InChIInChI=1S/C21H18F3NO4S/c1-13-9-17(7-8-19(13)28-11-20(26)27-2)30-12-16-10-18(25-29-16)14-3-5-15(6-4-14)21(22,23)24/h3-10H,11-12H2,1-2H3
InChIKeyOTXMGZLEOJVEDX-UHFFFAOYSA-N
MW437.44 g/mol
LogP5.51
Rot. Bonds7

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

methyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate (PubChem CID 20827005) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
PubChem CID20827005
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Namemethyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(SCc2cc(-c3ccc(C(F)(F)F)cc3)no2)cc1C
InChIInChI=1S/C21H18F3NO4S/c1-13-9-17(7-8-19(13)28-11-20(26)27-2)30-12-16-10-18(25-29-16)14-3-5-15(6-4-14)21(22,23)24/h3-10H,11-12H2,1-2H3
InChIKeyOTXMGZLEOJVEDX-UHFFFAOYSA-N
XLogP5.51
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate (CID 20827005) is methyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate is COC(=O)COc1ccc(SCc2cc(-c3ccc(C(F)(F)F)cc3)no2)cc1C.
What is the InChIKey of methyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate?
The InChIKey is OTXMGZLEOJVEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-13-9-17(7-8-19(13)28-11-20(26)27-2)30-12-16-10-18(25-29-16)14-3-5-15(6-4-14)21(22,23)24/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate?
methyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate has a molecular weight of 437.44 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 20827005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).