ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate

C20H16F3NO4 — CID 44819710

IUPACethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)on1
InChIInChI=1S/C20H16F3NO4/c1-2-26-19(25)17-11-18(28-24-17)14-4-3-5-16(10-14)27-12-13-6-8-15(9-7-13)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyUABVICJCHJCBBG-UHFFFAOYSA-N
MW391.35 g/mol
LogP5.12
Rot. Bonds6

About ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate

ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 44819710) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate
PubChem CID44819710
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Nameethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)on1
InChIInChI=1S/C20H16F3NO4/c1-2-26-19(25)17-11-18(28-24-17)14-4-3-5-16(10-14)27-12-13-6-8-15(9-7-13)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyUABVICJCHJCBBG-UHFFFAOYSA-N
XLogP5.12
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-(4-methoxyphenyl)-3-isoxazolecarboxylate
CID 752781
Methyl 5-phenyl-1,2-oxazole-3-carboxylate
CID 905953
5-(2-Fluoro-5-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]-1-propen-1-yl}phenyl)-1,2-oxazole-3-carboxylic acid
CID 447994
5-(3-Methoxyphenyl)isoxazole-3-carboxylic acid
CID 1090979
Methyl 5-(3-methoxyphenyl)isoxazole-3-carboxylate
CID 650706
Ethyl 4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-5-methylisoxazole-3-carboxylate
CID 10178913
3-Methylphenyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate
CID 16015717
2-Methylphenyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate
CID 16015719
3-Methylphenyl 5-(3,4-dimethylphenyl)-1,2-oxazole-3-carboxylate
CID 16015759
4-(Propan-2-yl)phenyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 16015658
5-[3-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-isoxazole
CID 515993
5-[3-[2,6-Dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole
CID 11703786

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate (CID 44819710) is ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)on1.
What is the InChIKey of ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is UABVICJCHJCBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-2-26-19(25)17-11-18(28-24-17)14-4-3-5-16(10-14)27-12-13-6-8-15(9-7-13)20(21,22)23/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44819710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).