methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate

C21H18ClN3O6 — CID 34420742

IUPACmethyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c1
InChIInChI=1S/C21H18ClN3O6/c1-29-21(28)14-3-2-4-16(11-14)23-17(26)12-30-19(27)10-9-18-24-20(25-31-18)13-5-7-15(22)8-6-13/h2-8,11H,9-10,12H2,1H3,(H,23,26)
InChIKeyGEOFBKOJMNUBBI-UHFFFAOYSA-N
MW443.84 g/mol
LogP3.29
Rot. Bonds8

About methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate

methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate (PubChem CID 34420742) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate
PubChem CID34420742
Molecular FormulaC21H18ClN3O6
Molecular Weight443.84 g/mol
Exact Mass443.09
IUPAC Namemethyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c1
InChIInChI=1S/C21H18ClN3O6/c1-29-21(28)14-3-2-4-16(11-14)23-17(26)12-30-19(27)10-9-18-24-20(25-31-18)13-5-7-15(22)8-6-13/h2-8,11H,9-10,12H2,1H3,(H,23,26)
InChIKeyGEOFBKOJMNUBBI-UHFFFAOYSA-N
XLogP3.29
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate with MolForge

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Related Compounds

[2-(3-ethylanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34420099
[2-(3-methylanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665890
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 33121550
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627555
[2-(2-fluoroanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665903
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55427553
methyl 3-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate
CID 16765520
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665938
N-(4-chlorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3422358
(3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 86909262
N-(3-chlorophenyl)-3-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 137026775
N-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354549

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate (CID 34420742) is methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c1.
What is the InChIKey of methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate?
The InChIKey is GEOFBKOJMNUBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-29-21(28)14-3-2-4-16(11-14)23-17(26)12-30-19(27)10-9-18-24-20(25-31-18)13-5-7-15(22)8-6-13/h2-8,11H,9-10,12H2,1H3,(H,23,26).
What are the key properties of methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate?
methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate has a molecular weight of 443.84 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate is sourced from PubChem (CID 34420742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).