[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate

C18H15FN2O4 — CID 95053156

IUPAC[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(F)cc3)O2)cc1
InChIInChI=1S/C18H15FN2O4/c1-11(22)21-18(14-3-7-15(19)8-4-14)25-17(20-21)13-5-9-16(10-6-13)24-12(2)23/h3-10,18H,1-2H3/t18-/m0/s1
InChIKeyVADKHGSFSWOAIH-SFHVURJKSA-N
MW342.33 g/mol
LogP2.99
Rot. Bonds3

About [4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate

[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate (PubChem CID 95053156) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is [4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
PubChem CID95053156
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(F)cc3)O2)cc1
InChIInChI=1S/C18H15FN2O4/c1-11(22)21-18(14-3-7-15(19)8-4-14)25-17(20-21)13-5-9-16(10-6-13)24-12(2)23/h3-10,18H,1-2H3/t18-/m0/s1
InChIKeyVADKHGSFSWOAIH-SFHVURJKSA-N
XLogP2.99
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate
CID 71525299
[2-[(2R)-3-acetyl-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 850776
1-[(2R)-2,5-bis(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 752951
1-[2-(4-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22576921
1-[(2R)-2-(4-methylphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53465288
1-[5-(5-bromo-3-pyridinyl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22576891
1-[5-(4-fluorophenyl)-2-pyridin-2-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22576941
1-[2-(4-chlorophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 23661086
1-[(2R)-2-(4-bromophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 957384
1-[(2R)-5-(4-fluorophenyl)-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053043
[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 92906148
1-[(2R)-2-naphthalen-2-yl-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712559

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate?
The IUPAC name of [4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate (CID 95053156) is [4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate.
What is the SMILES notation for [4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate?
The canonical SMILES for [4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate is CC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(F)cc3)O2)cc1.
What is the InChIKey of [4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate?
The InChIKey is VADKHGSFSWOAIH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15FN2O4/c1-11(22)21-18(14-3-7-15(19)8-4-14)25-17(20-21)13-5-9-16(10-6-13)24-12(2)23/h3-10,18H,1-2H3/t18-/m0/s1.
What are the key properties of [4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate?
[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate has a molecular weight of 342.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate is sourced from PubChem (CID 95053156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).