diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate

C16H16F3NO5 — CID 164852893

IUPACdiethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2ccc(C(F)(F)F)cc2)=NO1
InChIInChI=1S/C16H16F3NO5/c1-3-23-13(21)15(14(22)24-4-2)9-12(20-25-15)10-5-7-11(8-6-10)16(17,18)19/h5-8H,3-4,9H2,1-2H3
InChIKeyUGAIUTSOFKEMMM-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.69
Rot. Bonds5

About diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate

diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate (PubChem CID 164852893) has the molecular formula C16H16F3NO5 and a molecular weight of 359.30 g/mol. Its IUPAC name is diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate
PubChem CID164852893
Molecular FormulaC16H16F3NO5
Molecular Weight359.30 g/mol
Exact Mass359.10
IUPAC Namediethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2ccc(C(F)(F)F)cc2)=NO1
InChIInChI=1S/C16H16F3NO5/c1-3-23-13(21)15(14(22)24-4-2)9-12(20-25-15)10-5-7-11(8-6-10)16(17,18)19/h5-8H,3-4,9H2,1-2H3
InChIKeyUGAIUTSOFKEMMM-UHFFFAOYSA-N
XLogP2.69
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate?
The IUPAC name of diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate (CID 164852893) is diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate.
What is the SMILES notation for diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate?
The canonical SMILES for diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(c2ccc(C(F)(F)F)cc2)=NO1.
What is the InChIKey of diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate?
The InChIKey is UGAIUTSOFKEMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO5/c1-3-23-13(21)15(14(22)24-4-2)9-12(20-25-15)10-5-7-11(8-6-10)16(17,18)19/h5-8H,3-4,9H2,1-2H3.
What are the key properties of diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate?
diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate has a molecular weight of 359.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate is sourced from PubChem (CID 164852893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).