ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate

C22H21F3N2O5 — CID 68549277

IUPACethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2cnco2)c2ccc(OC(F)(F)F)c(OCC)c2)cc1
InChIInChI=1S/C22H21F3N2O5/c1-3-29-20-11-17(9-10-19(20)32-22(23,24)25)27(13-18-12-26-14-31-18)16-7-5-15(6-8-16)21(28)30-4-2/h5-12,14H,3-4,13H2,1-2H3
InChIKeyJDLZMZZLMNYAGX-UHFFFAOYSA-N
MW450.41 g/mol
LogP5.49
Rot. Bonds9

About ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate

ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate (PubChem CID 68549277) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate
PubChem CID68549277
Molecular FormulaC22H21F3N2O5
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC Nameethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2cnco2)c2ccc(OC(F)(F)F)c(OCC)c2)cc1
InChIInChI=1S/C22H21F3N2O5/c1-3-29-20-11-17(9-10-19(20)32-22(23,24)25)27(13-18-12-26-14-31-18)16-7-5-15(6-8-16)21(28)30-4-2/h5-12,14H,3-4,13H2,1-2H3
InChIKeyJDLZMZZLMNYAGX-UHFFFAOYSA-N
XLogP5.49
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate?
The IUPAC name of ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate (CID 68549277) is ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate.
What is the SMILES notation for ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate?
The canonical SMILES for ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate is CCOC(=O)c1ccc(N(Cc2cnco2)c2ccc(OC(F)(F)F)c(OCC)c2)cc1.
What is the InChIKey of ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate?
The InChIKey is JDLZMZZLMNYAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O5/c1-3-29-20-11-17(9-10-19(20)32-22(23,24)25)27(13-18-12-26-14-31-18)16-7-5-15(6-8-16)21(28)30-4-2/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate?
ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate has a molecular weight of 450.41 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate is sourced from PubChem (CID 68549277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).