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

C17H13ClN4O7 — CID 55554173

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C(COC(=O)CCc1nc(-c2ccco2)no1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13ClN4O7/c18-11-8-10(22(25)26)3-4-12(11)19-14(23)9-28-16(24)6-5-15-20-17(21-29-15)13-2-1-7-27-13/h1-4,7-8H,5-6,9H2,(H,19,23)
InChIKeyBZBJJFBVAHHWPB-UHFFFAOYSA-N
MW420.77 g/mol
LogP3.01
Rot. Bonds8

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

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 55554173) has the molecular formula C17H13ClN4O7 and a molecular weight of 420.77 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID55554173
Molecular FormulaC17H13ClN4O7
Molecular Weight420.77 g/mol
Exact Mass420.05
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C(COC(=O)CCc1nc(-c2ccco2)no1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13ClN4O7/c18-11-8-10(22(25)26)3-4-12(11)19-14(23)9-28-16(24)6-5-15-20-17(21-29-15)13-2-1-7-27-13/h1-4,7-8H,5-6,9H2,(H,19,23)
InChIKeyBZBJJFBVAHHWPB-UHFFFAOYSA-N
XLogP3.01
TPSA150.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.77
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553407
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553285
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442805
(2,4-dichlorophenyl)methyl 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55552958
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840698
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
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-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 46428179
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55488507
[2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55554287

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (CID 55554173) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is O=C(COC(=O)CCc1nc(-c2ccco2)no1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is BZBJJFBVAHHWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O7/c18-11-8-10(22(25)26)3-4-12(11)19-14(23)9-28-16(24)6-5-15-20-17(21-29-15)13-2-1-7-27-13/h1-4,7-8H,5-6,9H2,(H,19,23).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 420.77 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 55554173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).