[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate

C22H16N2O6 — CID 7204022

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
SMILESO=C(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N2O6/c25-20(23-18-8-4-5-9-19(18)24(28)29)14-30-22(27)17-12-10-16(11-13-17)21(26)15-6-2-1-3-7-15/h1-13H,14H2,(H,23,25)
InChIKeyYHNFOYKDUUDLIL-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.62
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate

[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate (PubChem CID 7204022) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
PubChem CID7204022
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
SMILESO=C(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N2O6/c25-20(23-18-8-4-5-9-19(18)24(28)29)14-30-22(27)17-12-10-16(11-13-17)21(26)15-6-2-1-3-7-15/h1-13H,14H2,(H,23,25)
InChIKeyYHNFOYKDUUDLIL-UHFFFAOYSA-N
XLogP3.62
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.62
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-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7260754
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 6218496
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558731
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 29143572
[2-(2-nitroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 29174647

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate (CID 7204022) is [2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate is O=C(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate?
The InChIKey is YHNFOYKDUUDLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-20(23-18-8-4-5-9-19(18)24(28)29)14-30-22(27)17-12-10-16(11-13-17)21(26)15-6-2-1-3-7-15/h1-13H,14H2,(H,23,25).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate?
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate has a molecular weight of 404.38 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate is sourced from PubChem (CID 7204022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).