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

C21H20ClN3O4 — CID 2982554

IUPACethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3ccccc3Cl)no2)cc1
InChIInChI=1S/C21H20ClN3O4/c1-2-28-21(27)14-10-12-15(13-11-14)23-18(26)8-5-9-19-24-20(25-29-19)16-6-3-4-7-17(16)22/h3-4,6-7,10-13H,2,5,8-9H2,1H3,(H,23,26)
InChIKeyXKDSSIJRPPPTPE-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.53
Rot. Bonds8

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

ethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate (PubChem CID 2982554) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is ethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
PubChem CID2982554
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Nameethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3ccccc3Cl)no2)cc1
InChIInChI=1S/C21H20ClN3O4/c1-2-28-21(27)14-10-12-15(13-11-14)23-18(26)8-5-9-19-24-20(25-29-19)16-6-3-4-7-17(16)22/h3-4,6-7,10-13H,2,5,8-9H2,1H3,(H,23,26)
InChIKeyXKDSSIJRPPPTPE-UHFFFAOYSA-N
XLogP4.53
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate?
The IUPAC name of ethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate (CID 2982554) is ethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate?
The canonical SMILES for ethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3ccccc3Cl)no2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate?
The InChIKey is XKDSSIJRPPPTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-2-28-21(27)14-10-12-15(13-11-14)23-18(26)8-5-9-19-24-20(25-29-19)16-6-3-4-7-17(16)22/h3-4,6-7,10-13H,2,5,8-9H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate?
ethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate has a molecular weight of 413.86 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate is sourced from PubChem (CID 2982554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).