[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate

C21H14ClN3O7 — CID 16539342

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H14ClN3O7/c22-16-11-10-14(12-18(16)25(30)31)23-20(26)19(13-6-2-1-3-7-13)32-21(27)15-8-4-5-9-17(15)24(28)29/h1-12,19H,(H,23,26)
InChIKeyFGQNDFVWEWHFQQ-UHFFFAOYSA-N
MW455.81 g/mol
LogP4.69
Rot. Bonds7

About [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate

[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate (PubChem CID 16539342) has the molecular formula C21H14ClN3O7 and a molecular weight of 455.81 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
PubChem CID16539342
Molecular FormulaC21H14ClN3O7
Molecular Weight455.81 g/mol
Exact Mass455.05
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H14ClN3O7/c22-16-11-10-14(12-18(16)25(30)31)23-20(26)19(13-6-2-1-3-7-13)32-21(27)15-8-4-5-9-17(15)24(28)29/h1-12,19H,(H,23,26)
InChIKeyFGQNDFVWEWHFQQ-UHFFFAOYSA-N
XLogP4.69
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.81
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7698662
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
CID 2528252
[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 25361943
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722310
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 25398453
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982616
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 3628990
[(1S)-2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 98386271

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate (CID 16539342) is [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate is O=C(OC(C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate?
The InChIKey is FGQNDFVWEWHFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O7/c22-16-11-10-14(12-18(16)25(30)31)23-20(26)19(13-6-2-1-3-7-13)32-21(27)15-8-4-5-9-17(15)24(28)29/h1-12,19H,(H,23,26).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate?
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate has a molecular weight of 455.81 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate is sourced from PubChem (CID 16539342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).