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

C20H18N4O6 — CID 55427868

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
SMILESCc1ccc(-c2nnc(CCC(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C20H18N4O6/c1-13-6-8-14(9-7-13)20-23-22-18(30-20)10-11-19(26)29-12-17(25)21-15-4-2-3-5-16(15)24(27)28/h2-9H,10-12H2,1H3,(H,21,25)
InChIKeyWROVLIWSPBDLHP-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.07
Rot. Bonds8

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

[2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (PubChem CID 55427868) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
PubChem CID55427868
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
SMILESCc1ccc(-c2nnc(CCC(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C20H18N4O6/c1-13-6-8-14(9-7-13)20-23-22-18(30-20)10-11-19(26)29-12-17(25)21-15-4-2-3-5-16(15)24(27)28/h2-9H,10-12H2,1H3,(H,21,25)
InChIKeyWROVLIWSPBDLHP-UHFFFAOYSA-N
XLogP3.07
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427822
[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524361
2-[4-(4-methylphenyl)phenoxy]-N-(2-nitrophenyl)acetamide
CID 2789918
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427827
N-(2-ethoxyphenyl)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 51229615
[2-(4-fluoroanilino)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoate
CID 8003554
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427804
N-[2-(N-methylanilino)phenyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 55753849
N-(2-methyl-3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]acetamide
CID 55602705
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55481732
[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5167185
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (CID 55427868) is [2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is Cc1ccc(-c2nnc(CCC(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The InChIKey is WROVLIWSPBDLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-13-6-8-14(9-7-13)20-23-22-18(30-20)10-11-19(26)29-12-17(25)21-15-4-2-3-5-16(15)24(27)28/h2-9H,10-12H2,1H3,(H,21,25).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
[2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate has a molecular weight of 410.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is sourced from PubChem (CID 55427868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).