(2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate

C22H17N3O6 — CID 71950567

IUPAC(2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate
SMILESO=C(Nc1ccccc1C(=O)OCC(=NO)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O6/c26-21(16-10-12-17(13-11-16)25(29)30)23-19-9-5-4-8-18(19)22(27)31-14-20(24-28)15-6-2-1-3-7-15/h1-13,28H,14H2,(H,23,26)
InChIKeyJEWFHYKKZYTMPZ-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.88
Rot. Bonds7

About (2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate

(2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate (PubChem CID 71950567) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is (2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name(2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate
PubChem CID71950567
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name(2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate
SMILESO=C(Nc1ccccc1C(=O)OCC(=NO)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O6/c26-21(16-10-12-17(13-11-16)25(29)30)23-19-9-5-4-8-18(19)22(27)31-14-20(24-28)15-6-2-1-3-7-15/h1-13,28H,14H2,(H,23,26)
InChIKeyJEWFHYKKZYTMPZ-UHFFFAOYSA-N
XLogP3.88
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
N-(2-methoxyethyl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 2208926
4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126001785
N-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886
(2-benzamido-2-oxoethyl) 2-[(4-chlorobenzoyl)amino]benzoate
CID 30221163
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
[2-(2-fluoroanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 4576263

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate?
The IUPAC name of (2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate (CID 71950567) is (2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for (2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for (2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate is O=C(Nc1ccccc1C(=O)OCC(=NO)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate?
The InChIKey is JEWFHYKKZYTMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c26-21(16-10-12-17(13-11-16)25(29)30)23-19-9-5-4-8-18(19)22(27)31-14-20(24-28)15-6-2-1-3-7-15/h1-13,28H,14H2,(H,23,26).
What are the key properties of (2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate?
(2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate has a molecular weight of 419.39 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 71950567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).