[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate

C20H19FN2O3 — CID 9417146

IUPAC[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C20H19FN2O3/c1-12(2)14-4-6-16(7-5-14)20(24)25-13(3)18-22-23-19(26-18)15-8-10-17(21)11-9-15/h4-13H,1-3H3/t13-/m0/s1
InChIKeyMLBLSNSIJNAPPH-ZDUSSCGKSA-N
MW354.38 g/mol
LogP4.92
Rot. Bonds5

About [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate

[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate (PubChem CID 9417146) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate
PubChem CID9417146
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C20H19FN2O3/c1-12(2)14-4-6-16(7-5-14)20(24)25-13(3)18-22-23-19(26-18)15-8-10-17(21)11-9-15/h4-13H,1-3H3/t13-/m0/s1
InChIKeyMLBLSNSIJNAPPH-ZDUSSCGKSA-N
XLogP4.92
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-pyrazol-1-ylbenzoate
CID 8601585
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chlorobenzoate
CID 9412590
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416196
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8913722
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate
CID 9415797
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
CID 47009407
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfanylbenzoate
CID 18202659
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415018
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate (CID 9417146) is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate?
The InChIKey is MLBLSNSIJNAPPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-12(2)14-4-6-16(7-5-14)20(24)25-13(3)18-22-23-19(26-18)15-8-10-17(21)11-9-15/h4-13H,1-3H3/t13-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate?
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate has a molecular weight of 354.38 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 9417146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).