1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate

C21H21FN2O5 — CID 55537335

IUPAC1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OC(C)c2nc(-c3ccc(C)c(F)c3)no2)ccc1OC
InChIInChI=1S/C21H21FN2O5/c1-5-27-18-11-15(8-9-17(18)26-4)21(25)28-13(3)20-23-19(24-29-20)14-7-6-12(2)16(22)10-14/h6-11,13H,5H2,1-4H3
InChIKeyWUSXYLLOIMNCGE-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.51
Rot. Bonds7

About 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate (PubChem CID 55537335) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
PubChem CID55537335
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OC(C)c2nc(-c3ccc(C)c(F)c3)no2)ccc1OC
InChIInChI=1S/C21H21FN2O5/c1-5-27-18-11-15(8-9-17(18)26-4)21(25)28-13(3)20-23-19(24-29-20)14-7-6-12(2)16(22)10-14/h6-11,13H,5H2,1-4H3
InChIKeyWUSXYLLOIMNCGE-UHFFFAOYSA-N
XLogP4.51
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55524855
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 6-chloropyridine-3-carboxylate
CID 55546930
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966
2-O-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505392
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 55529883
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563457
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704859
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate
CID 46538254
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(difluoromethoxy)benzoate
CID 46544369
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate
CID 55536989
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 3,4-dimethoxybenzoate
CID 31437668
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 55546414

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate?
The IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate (CID 55537335) is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OC(C)c2nc(-c3ccc(C)c(F)c3)no2)ccc1OC.
What is the InChIKey of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate?
The InChIKey is WUSXYLLOIMNCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-5-27-18-11-15(8-9-17(18)26-4)21(25)28-13(3)20-23-19(24-29-20)14-7-6-12(2)16(22)10-14/h6-11,13H,5H2,1-4H3.
What are the key properties of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate?
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate has a molecular weight of 400.41 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 55537335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).