[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate

C22H16N2O6 — CID 5209942

IUPAC[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H16N2O6/c25-20(14-30-22(27)17-8-12-19(13-9-17)24(28)29)15-6-10-18(11-7-15)23-21(26)16-4-2-1-3-5-16/h1-13H,14H2,(H,23,26)
InChIKeyJOFDQRGCZJQVFI-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.89
Rot. Bonds7

About [2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate

[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 5209942) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is [2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
PubChem CID5209942
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H16N2O6/c25-20(14-30-22(27)17-8-12-19(13-9-17)24(28)29)15-6-10-18(11-7-15)23-21(26)16-4-2-1-3-5-16/h1-13H,14H2,(H,23,26)
InChIKeyJOFDQRGCZJQVFI-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

phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216559
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
CID 1128714
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 1118991
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate
CID 2251155
N-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-nitrobenzamide
CID 19644971
[2-(4-benzamidophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 7489555

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate (CID 5209942) is [2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is JOFDQRGCZJQVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-20(14-30-22(27)17-8-12-19(13-9-17)24(28)29)15-6-10-18(11-7-15)23-21(26)16-4-2-1-3-5-16/h1-13H,14H2,(H,23,26).
What are the key properties of [2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate?
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate 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-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 5209942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).