[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C21H20FN3O5 — CID 8647155

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C21H20FN3O5/c1-21(2,3)29-20(27)23-16-10-6-14(7-11-16)19(26)28-12-17-24-18(25-30-17)13-4-8-15(22)9-5-13/h4-11H,12H2,1-3H3,(H,23,27)
InChIKeyIXNBCJPDMGWJJY-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.58
Rot. Bonds5

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8647155) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8647155
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C21H20FN3O5/c1-21(2,3)29-20(27)23-16-10-6-14(7-11-16)19(26)28-12-17-24-18(25-30-17)13-4-8-15(22)9-5-13/h4-11H,12H2,1-3H3,(H,23,27)
InChIKeyIXNBCJPDMGWJJY-UHFFFAOYSA-N
XLogP4.58
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8647155) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is IXNBCJPDMGWJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-21(2,3)29-20(27)23-16-10-6-14(7-11-16)19(26)28-12-17-24-18(25-30-17)13-4-8-15(22)9-5-13/h4-11H,12H2,1-3H3,(H,23,27).
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 413.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8647155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).