[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate

C22H18N2O6 — CID 8765931

IUPAC[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(COC(=O)Cc1ccccc1[N+](=O)[O-])Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C22H18N2O6/c25-21(15-29-22(26)14-16-8-4-6-12-19(16)24(27)28)23-18-11-5-7-13-20(18)30-17-9-2-1-3-10-17/h1-13H,14-15H2,(H,23,25)
InChIKeyLLJSQAYKVCEWTE-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.11
Rot. Bonds8

About [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate

[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate (PubChem CID 8765931) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate
PubChem CID8765931
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(COC(=O)Cc1ccccc1[N+](=O)[O-])Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C22H18N2O6/c25-21(15-29-22(26)14-16-8-4-6-12-19(16)24(27)28)23-18-11-5-7-13-20(18)30-17-9-2-1-3-10-17/h1-13H,14-15H2,(H,23,25)
InChIKeyLLJSQAYKVCEWTE-UHFFFAOYSA-N
XLogP4.11
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.11
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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Related Compounds

[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 9364395
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765919
2-(5-fluoro-2-nitrophenoxy)-N-(2-phenoxyphenyl)acetamide
CID 2690910
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833036
2-(3-methoxy-4-nitrophenoxy)-N-(2-phenoxyphenyl)acetamide
CID 48846843
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate
CID 2091999
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 7832920
[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524361
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765971
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 2479585
2-(2-nitrophenoxy)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
CID 17130922
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8920193

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate (CID 8765931) is [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate is O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])Nc1ccccc1Oc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is LLJSQAYKVCEWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-21(15-29-22(26)14-16-8-4-6-12-19(16)24(27)28)23-18-11-5-7-13-20(18)30-17-9-2-1-3-10-17/h1-13H,14-15H2,(H,23,25).
What are the key properties of [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate?
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 406.39 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 8765931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).