[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate

C22H15ClN2O6 — CID 23829354

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O6/c23-17-8-4-14(5-9-17)20(26)13-31-22(28)15-6-10-18(11-7-15)24-21(27)16-2-1-3-19(12-16)25(29)30/h1-12H,13H2,(H,24,27)
InChIKeyVYFUWICMILCYGI-UHFFFAOYSA-N
MW438.82 g/mol
LogP4.54
Rot. Bonds7

About [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate (PubChem CID 23829354) has the molecular formula C22H15ClN2O6 and a molecular weight of 438.82 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate
PubChem CID23829354
Molecular FormulaC22H15ClN2O6
Molecular Weight438.82 g/mol
Exact Mass438.06
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O6/c23-17-8-4-14(5-9-17)20(26)13-31-22(28)15-6-10-18(11-7-15)24-21(27)16-2-1-3-19(12-16)25(29)30/h1-12H,13H2,(H,24,27)
InChIKeyVYFUWICMILCYGI-UHFFFAOYSA-N
XLogP4.54
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.82
LogP ≤ 54.54
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-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate (CID 23829354) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate is O=C(COC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate?
The InChIKey is VYFUWICMILCYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O6/c23-17-8-4-14(5-9-17)20(26)13-31-22(28)15-6-10-18(11-7-15)24-21(27)16-2-1-3-19(12-16)25(29)30/h1-12H,13H2,(H,24,27).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate has a molecular weight of 438.82 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 23829354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).