[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate

C18H16ClN3O5 — CID 55553285

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2nc(-c3ccco3)no2)cc1Cl
InChIInChI=1S/C18H16ClN3O5/c1-11-4-5-12(9-13(11)19)20-15(23)10-26-17(24)7-6-16-21-18(22-27-16)14-3-2-8-25-14/h2-5,8-9H,6-7,10H2,1H3,(H,20,23)
InChIKeyPAOHQPUAOZNEQA-UHFFFAOYSA-N
MW389.80 g/mol
LogP3.41
Rot. Bonds7

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 55553285) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID55553285
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2nc(-c3ccco3)no2)cc1Cl
InChIInChI=1S/C18H16ClN3O5/c1-11-4-5-12(9-13(11)19)20-15(23)10-26-17(24)7-6-16-21-18(22-27-16)14-3-2-8-25-14/h2-5,8-9H,6-7,10H2,1H3,(H,20,23)
InChIKeyPAOHQPUAOZNEQA-UHFFFAOYSA-N
XLogP3.41
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dichlorophenyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 36654595
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[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55554173
[2-(3-methylanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665890
(2,4-dichlorophenyl)methyl 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55552958
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 33121550
propyl 4-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
CID 36801497
[2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55554287
N-(3-chloro-4-methylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330752
N-(4-ethylphenyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 36705195
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylcarbamoylamino)phenyl]propanamide
CID 36862559
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (CID 55553285) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is Cc1ccc(NC(=O)COC(=O)CCc2nc(-c3ccco3)no2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is PAOHQPUAOZNEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c1-11-4-5-12(9-13(11)19)20-15(23)10-26-17(24)7-6-16-21-18(22-27-16)14-3-2-8-25-14/h2-5,8-9H,6-7,10H2,1H3,(H,20,23).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 389.80 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 55553285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).