[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate

C22H15N3O8 — CID 23934195

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15N3O8/c26-20(14-5-9-16(10-6-14)24(29)30)13-33-22(28)18-3-1-2-4-19(18)23-21(27)15-7-11-17(12-8-15)25(31)32/h1-12H,13H2,(H,23,27)
InChIKeyNRYIDRSEDHNGPT-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.80
Rot. Bonds8

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

[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate (PubChem CID 23934195) has the molecular formula C22H15N3O8 and a molecular weight of 449.38 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
PubChem CID23934195
Molecular FormulaC22H15N3O8
Molecular Weight449.38 g/mol
Exact Mass449.09
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15N3O8/c26-20(14-5-9-16(10-6-14)24(29)30)13-33-22(28)18-3-1-2-4-19(18)23-21(27)15-7-11-17(12-8-15)25(31)32/h1-12H,13H2,(H,23,27)
InChIKeyNRYIDRSEDHNGPT-UHFFFAOYSA-N
XLogP3.80
TPSA158.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.80
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-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate
CID 71950567
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 42973277
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
N-(2-methoxyethyl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 2208926
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-benzamidobenzoate
CID 30115703
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126001785
N-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate (CID 23934195) is [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate is O=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate?
The InChIKey is NRYIDRSEDHNGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O8/c26-20(14-5-9-16(10-6-14)24(29)30)13-33-22(28)18-3-1-2-4-19(18)23-21(27)15-7-11-17(12-8-15)25(31)32/h1-12H,13H2,(H,23,27).
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate has a molecular weight of 449.38 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 23934195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).