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

C17H13BrClN3O5 — CID 55553407

IUPAC[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C(COC(=O)CCc1nc(-c2ccco2)no1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H13BrClN3O5/c18-10-3-4-12(11(19)8-10)20-14(23)9-26-16(24)6-5-15-21-17(22-27-15)13-2-1-7-25-13/h1-4,7-8H,5-6,9H2,(H,20,23)
InChIKeyRHFPIYZTUYKNMA-UHFFFAOYSA-N
MW454.66 g/mol
LogP3.86
Rot. Bonds7

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

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 55553407) has the molecular formula C17H13BrClN3O5 and a molecular weight of 454.66 g/mol. Its IUPAC name is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID55553407
Molecular FormulaC17H13BrClN3O5
Molecular Weight454.66 g/mol
Exact Mass452.97
IUPAC Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C(COC(=O)CCc1nc(-c2ccco2)no1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H13BrClN3O5/c18-10-3-4-12(11(19)8-10)20-14(23)9-26-16(24)6-5-15-21-17(22-27-15)13-2-1-7-25-13/h1-4,7-8H,5-6,9H2,(H,20,23)
InChIKeyRHFPIYZTUYKNMA-UHFFFAOYSA-N
XLogP3.86
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55554173
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553285
N-(5-bromo-2-methoxyphenyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55906686
(2,4-dichlorophenyl)methyl 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55552958
N-(4-bromo-2-chlorophenyl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26705874
N-(3,4-dichlorophenyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 36654595
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31656544
[2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55554287
N-(4-bromo-2-chlorophenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55512552
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 36816873
[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

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (CID 55553407) is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is O=C(COC(=O)CCc1nc(-c2ccco2)no1)Nc1ccc(Br)cc1Cl.
What is the InChIKey of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is RHFPIYZTUYKNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O5/c18-10-3-4-12(11(19)8-10)20-14(23)9-26-16(24)6-5-15-21-17(22-27-15)13-2-1-7-25-13/h1-4,7-8H,5-6,9H2,(H,20,23).
What are the key properties of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 454.66 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 55553407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).