[2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate

C21H22N2O6 — CID 2301143

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
SMILESCCc1ccccc1NC(=O)CCCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O6/c1-2-15-6-3-4-7-18(15)22-20(25)8-5-9-21(26)29-14-19(24)16-10-12-17(13-11-16)23(27)28/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,22,25)
InChIKeyZOAWRUYLXZBPJP-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.69
Rot. Bonds10

About [2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate

[2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate (PubChem CID 2301143) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
PubChem CID2301143
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
SMILESCCc1ccccc1NC(=O)CCCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O6/c1-2-15-6-3-4-7-18(15)22-20(25)8-5-9-21(26)29-14-19(24)16-10-12-17(13-11-16)23(27)28/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,22,25)
InChIKeyZOAWRUYLXZBPJP-UHFFFAOYSA-N
XLogP3.69
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate (CID 2301143) is [2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate is CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate?
The InChIKey is ZOAWRUYLXZBPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-2-15-6-3-4-7-18(15)22-20(25)8-5-9-21(26)29-14-19(24)16-10-12-17(13-11-16)23(27)28/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,22,25).
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate?
[2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate has a molecular weight of 398.42 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate is sourced from PubChem (CID 2301143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).