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

C20H18ClN3O4 — CID 666468

IUPACethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C20H18ClN3O4/c1-2-27-20(26)14-5-9-16(10-6-14)22-17(25)11-12-18-23-19(24-28-18)13-3-7-15(21)8-4-13/h3-10H,2,11-12H2,1H3,(H,22,25)
InChIKeyYXUCSGLPVCZNBO-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.14
Rot. Bonds7

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

ethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate (PubChem CID 666468) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is ethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
PubChem CID666468
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Nameethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C20H18ClN3O4/c1-2-27-20(26)14-5-9-16(10-6-14)22-17(25)11-12-18-23-19(24-28-18)13-3-7-15(21)8-4-13/h3-10H,2,11-12H2,1H3,(H,22,25)
InChIKeyYXUCSGLPVCZNBO-UHFFFAOYSA-N
XLogP4.14
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate (CID 666468) is ethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of ethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
The InChIKey is YXUCSGLPVCZNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-2-27-20(26)14-5-9-16(10-6-14)22-17(25)11-12-18-23-19(24-28-18)13-3-7-15(21)8-4-13/h3-10H,2,11-12H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
ethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate has a molecular weight of 399.83 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate is sourced from PubChem (CID 666468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).