methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate

C17H10F5NO5 — CID 54436939

IUPACmethyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)oc2ccc(Oc3c(F)cc(C(F)(F)F)cc3F)cc21
InChIInChI=1S/C17H10F5NO5/c1-26-14(24)7-23-12-6-9(2-3-13(12)28-16(23)25)27-15-10(18)4-8(5-11(15)19)17(20,21)22/h2-6H,7H2,1H3
InChIKeyWLJZYZKSAMOAKK-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.86
Rot. Bonds4

About methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate

methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate (PubChem CID 54436939) has the molecular formula C17H10F5NO5 and a molecular weight of 403.26 g/mol. Its IUPAC name is methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate
PubChem CID54436939
Molecular FormulaC17H10F5NO5
Molecular Weight403.26 g/mol
Exact Mass403.05
IUPAC Namemethyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)oc2ccc(Oc3c(F)cc(C(F)(F)F)cc3F)cc21
InChIInChI=1S/C17H10F5NO5/c1-26-14(24)7-23-12-6-9(2-3-13(12)28-16(23)25)27-15-10(18)4-8(5-11(15)19)17(20,21)22/h2-6H,7H2,1H3
InChIKeyWLJZYZKSAMOAKK-UHFFFAOYSA-N
XLogP3.86
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate?
The IUPAC name of methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate (CID 54436939) is methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate is COC(=O)Cn1c(=O)oc2ccc(Oc3c(F)cc(C(F)(F)F)cc3F)cc21.
What is the InChIKey of methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate?
The InChIKey is WLJZYZKSAMOAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F5NO5/c1-26-14(24)7-23-12-6-9(2-3-13(12)28-16(23)25)27-15-10(18)4-8(5-11(15)19)17(20,21)22/h2-6H,7H2,1H3.
What are the key properties of methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate?
methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate has a molecular weight of 403.26 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate is sourced from PubChem (CID 54436939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).