ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate

C20H18FN3O4 — CID 3242960

IUPACethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2nc(-c3ccccc3F)no2)c1
InChIInChI=1S/C20H18FN3O4/c1-2-27-20(26)13-6-5-7-14(12-13)22-17(25)10-11-18-23-19(24-28-18)15-8-3-4-9-16(15)21/h3-9,12H,2,10-11H2,1H3,(H,22,25)
InChIKeyQIASSPAVTLGYSS-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.62
Rot. Bonds7

About ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate

ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate (PubChem CID 3242960) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
PubChem CID3242960
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Nameethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2nc(-c3ccccc3F)no2)c1
InChIInChI=1S/C20H18FN3O4/c1-2-27-20(26)13-6-5-7-14(12-13)22-17(25)10-11-18-23-19(24-28-18)15-8-3-4-9-16(15)21/h3-9,12H,2,10-11H2,1H3,(H,22,25)
InChIKeyQIASSPAVTLGYSS-UHFFFAOYSA-N
XLogP3.62
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)benzoate
CID 16748677
Ethyl 4-({3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}amino)benzoate
CID 666204
Ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
CID 666398
Ethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
CID 666468
Ethyl 4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
CID 666868
Ethyl 4-{4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-YL]butanamido}benzoate
CID 2982554
Ethyl 3-({3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}amino)benzoate
CID 3239912
N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 4896210
3-(3-Phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 577837
Ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate
CID 666365
4-{5-[3-(Dimethylamino)phenyl]-1,2,4-oxadiazol-3-YL}-1-(4-fluorophenyl)pyrrolidin-2-one
CID 44097123
Ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate
CID 45106942

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate (CID 3242960) is ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCc2nc(-c3ccccc3F)no2)c1.
What is the InChIKey of ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
The InChIKey is QIASSPAVTLGYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-2-27-20(26)13-6-5-7-14(12-13)22-17(25)10-11-18-23-19(24-28-18)15-8-3-4-9-16(15)21/h3-9,12H,2,10-11H2,1H3,(H,22,25).
What are the key properties of ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate has a molecular weight of 383.38 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate is sourced from PubChem (CID 3242960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).