ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate

C13H10Cl2F3NO3 — CID 58497921

IUPACethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1
InChIInChI=1S/C13H10Cl2F3NO3/c1-2-21-11(20)10-6-12(22-19-10,13(16,17)18)7-3-8(14)5-9(15)4-7/h3-5H,2,6H2,1H3
InChIKeyVSHIVZZSIJOVNF-UHFFFAOYSA-N
MW356.13 g/mol
LogP4.09
Rot. Bonds3

About ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate

ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate (PubChem CID 58497921) has the molecular formula C13H10Cl2F3NO3 and a molecular weight of 356.13 g/mol. Its IUPAC name is ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate
PubChem CID58497921
Molecular FormulaC13H10Cl2F3NO3
Molecular Weight356.13 g/mol
Exact Mass355.00
IUPAC Nameethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1
InChIInChI=1S/C13H10Cl2F3NO3/c1-2-21-11(20)10-6-12(22-19-10,13(16,17)18)7-3-8(14)5-9(15)4-7/h3-5H,2,6H2,1H3
InChIKeyVSHIVZZSIJOVNF-UHFFFAOYSA-N
XLogP4.09
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate (CID 58497921) is ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1.
What is the InChIKey of ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate?
The InChIKey is VSHIVZZSIJOVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3NO3/c1-2-21-11(20)10-6-12(22-19-10,13(16,17)18)7-3-8(14)5-9(15)4-7/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate?
ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate has a molecular weight of 356.13 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 58497921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).