[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate

C18H15ClN2O6 — CID 2170433

IUPAC[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
SMILESO=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN2O6/c19-14-7-6-13(9-15(14)21(25)26)16(22)11-27-18(24)10-20-17(23)8-12-4-2-1-3-5-12/h1-7,9H,8,10-11H2,(H,20,23)
InChIKeyIRWMSDLXUWXWJZ-UHFFFAOYSA-N
MW390.78 g/mol
LogP2.33
Rot. Bonds8

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate (PubChem CID 2170433) has the molecular formula C18H15ClN2O6 and a molecular weight of 390.78 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
PubChem CID2170433
Molecular FormulaC18H15ClN2O6
Molecular Weight390.78 g/mol
Exact Mass390.06
IUPAC Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
SMILESO=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN2O6/c19-14-7-6-13(9-15(14)21(25)26)16(22)11-27-18(24)10-20-17(23)8-12-4-2-1-3-5-12/h1-7,9H,8,10-11H2,(H,20,23)
InChIKeyIRWMSDLXUWXWJZ-UHFFFAOYSA-N
XLogP2.33
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 52.33
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-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate (CID 2170433) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate is O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate?
The InChIKey is IRWMSDLXUWXWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O6/c19-14-7-6-13(9-15(14)21(25)26)16(22)11-27-18(24)10-20-17(23)8-12-4-2-1-3-5-12/h1-7,9H,8,10-11H2,(H,20,23).
What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate?
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate has a molecular weight of 390.78 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate is sourced from PubChem (CID 2170433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).