ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate

C18H19F3N2O6 — CID 122581746

IUPACethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate
SMILESCCOC(=O)C1(c2nc(-c3ccc(OC(F)(F)F)cc3)no2)COC(C)(C)OC1
InChIInChI=1S/C18H19F3N2O6/c1-4-25-15(24)17(9-26-16(2,3)27-10-17)14-22-13(23-29-14)11-5-7-12(8-6-11)28-18(19,20)21/h5-8H,4,9-10H2,1-3H3
InChIKeyNANKKBYWUXMSBP-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.22
Rot. Bonds5

About ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate

ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate (PubChem CID 122581746) has the molecular formula C18H19F3N2O6 and a molecular weight of 416.35 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate
PubChem CID122581746
Molecular FormulaC18H19F3N2O6
Molecular Weight416.35 g/mol
Exact Mass416.12
IUPAC Nameethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate
SMILESCCOC(=O)C1(c2nc(-c3ccc(OC(F)(F)F)cc3)no2)COC(C)(C)OC1
InChIInChI=1S/C18H19F3N2O6/c1-4-25-15(24)17(9-26-16(2,3)27-10-17)14-22-13(23-29-14)11-5-7-12(8-6-11)28-18(19,20)21/h5-8H,4,9-10H2,1-3H3
InChIKeyNANKKBYWUXMSBP-UHFFFAOYSA-N
XLogP3.22
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate (CID 122581746) is ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate is CCOC(=O)C1(c2nc(-c3ccc(OC(F)(F)F)cc3)no2)COC(C)(C)OC1.
What is the InChIKey of ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate?
The InChIKey is NANKKBYWUXMSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O6/c1-4-25-15(24)17(9-26-16(2,3)27-10-17)14-22-13(23-29-14)11-5-7-12(8-6-11)28-18(19,20)21/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate?
ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate has a molecular weight of 416.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 122581746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).