[4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

C22H15FN2O5S — CID 18283481

IUPAC[4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
SMILESO=C(CCn1nc(-c2cccs2)oc1=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H15FN2O5S/c23-16-7-3-14(4-8-16)20(27)15-5-9-17(10-6-15)29-19(26)11-12-25-22(28)30-21(24-25)18-2-1-13-31-18/h1-10,13H,11-12H2
InChIKeyLNCCJUOIHAKBLN-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.93
Rot. Bonds7

About [4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

[4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (PubChem CID 18283481) has the molecular formula C22H15FN2O5S and a molecular weight of 438.44 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
PubChem CID18283481
Molecular FormulaC22H15FN2O5S
Molecular Weight438.44 g/mol
Exact Mass438.07
IUPAC Name[4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
SMILESO=C(CCn1nc(-c2cccs2)oc1=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H15FN2O5S/c23-16-7-3-14(4-8-16)20(27)15-5-9-17(10-6-15)29-19(26)11-12-25-22(28)30-21(24-25)18-2-1-13-31-18/h1-10,13H,11-12H2
InChIKeyLNCCJUOIHAKBLN-UHFFFAOYSA-N
XLogP3.93
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 9488900
2-(4-fluorophenoxy)-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]propanehydrazide
CID 24567798
3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanamide
CID 134025163
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 27091179
(4-bromophenyl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639960
[2-(N-ethylanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46640401
(2-ethoxyphenyl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639971
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46675949
4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide
CID 24514379
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 24522576
[2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46640258
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 42920931

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The IUPAC name of [4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (CID 18283481) is [4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.
What is the SMILES notation for [4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The canonical SMILES for [4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is O=C(CCn1nc(-c2cccs2)oc1=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The InChIKey is LNCCJUOIHAKBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O5S/c23-16-7-3-14(4-8-16)20(27)15-5-9-17(10-6-15)29-19(26)11-12-25-22(28)30-21(24-25)18-2-1-13-31-18/h1-10,13H,11-12H2.
What are the key properties of [4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
[4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate has a molecular weight of 438.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is sourced from PubChem (CID 18283481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).