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

C21H15F3N4O4 — CID 95923377

IUPACethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(OCc2nc(-c3cccc(C(F)(F)F)c3)no2)c2ccccc2n1
InChIInChI=1S/C21H15F3N4O4/c1-2-30-20(29)18-25-15-9-4-3-8-14(15)19(27-18)31-11-16-26-17(28-32-16)12-6-5-7-13(10-12)21(22,23)24/h3-10H,2,11H2,1H3
InChIKeyPUMOATZHMFVCQS-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.45
Rot. Bonds6

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

ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate (PubChem CID 95923377) has the molecular formula C21H15F3N4O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate
PubChem CID95923377
Molecular FormulaC21H15F3N4O4
Molecular Weight444.37 g/mol
Exact Mass444.10
IUPAC Nameethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(OCc2nc(-c3cccc(C(F)(F)F)c3)no2)c2ccccc2n1
InChIInChI=1S/C21H15F3N4O4/c1-2-30-20(29)18-25-15-9-4-3-8-14(15)19(27-18)31-11-16-26-17(28-32-16)12-6-5-7-13(10-12)21(22,23)24/h3-10H,2,11H2,1H3
InChIKeyPUMOATZHMFVCQS-UHFFFAOYSA-N
XLogP4.45
TPSA100.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate (CID 95923377) is ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate is CCOC(=O)c1nc(OCc2nc(-c3cccc(C(F)(F)F)c3)no2)c2ccccc2n1.
What is the InChIKey of ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate?
The InChIKey is PUMOATZHMFVCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4/c1-2-30-20(29)18-25-15-9-4-3-8-14(15)19(27-18)31-11-16-26-17(28-32-16)12-6-5-7-13(10-12)21(22,23)24/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate?
ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate is sourced from PubChem (CID 95923377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).