[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate

C22H16N2O6 — CID 1117053

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O6/c25-20(15-10-12-17(13-11-15)24(28)29)14-30-22(27)18-8-4-5-9-19(18)23-21(26)16-6-2-1-3-7-16/h1-13H,14H2,(H,23,26)
InChIKeyNZSLVOUJUXDSLI-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.89
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate

[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate (PubChem CID 1117053) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate
PubChem CID1117053
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O6/c25-20(15-10-12-17(13-11-15)24(28)29)14-30-22(27)18-8-4-5-9-19(18)23-21(26)16-6-2-1-3-7-16/h1-13H,14H2,(H,23,26)
InChIKeyNZSLVOUJUXDSLI-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
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

KS 176
CID 49779726
Propyl 4-[(2-nitrobenzoyl)amino]benzoate
CID 2164898
2-Oxo-2-phenylethyl 2-anilinobenzoate
CID 607001
2-Methoxy-2-oxoethyl 2-(benzoylamino)benzoate
CID 708710
Ethyl 2-(acetylamino)-4-nitrobenzoate
CID 824718
FM19G11
CID 1730746
(2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate
CID 938810
(2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate
CID 945330
2-Oxo-2-phenylethyl 2-[(2-fluorophenyl)amino]benzoate
CID 2725405
Benzoic acid, 2,2'-((1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl)diiino)bis-, dimethyl ester
CID 3071102
Ethyl 2-[(4-nitrobenzoyl)amino]benzoate
CID 710786
Ethyl 2-[(3-nitrobenzoyl)amino]benzoate
CID 711484

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate (CID 1117053) is [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate is O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate?
The InChIKey is NZSLVOUJUXDSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-20(15-10-12-17(13-11-15)24(28)29)14-30-22(27)18-8-4-5-9-19(18)23-21(26)16-6-2-1-3-7-16/h1-13H,14H2,(H,23,26).
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate has a molecular weight of 404.38 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidobenzoate is sourced from PubChem (CID 1117053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).