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

C18H17ClN2O5 — CID 42963105

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
SMILESCCCC(=O)OC(C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H17ClN2O5/c1-2-6-16(22)26-17(12-7-4-3-5-8-12)18(23)20-13-9-10-14(19)15(11-13)21(24)25/h3-5,7-11,17H,2,6H2,1H3,(H,20,23)
InChIKeyTZDSDHQXXBUYOR-UHFFFAOYSA-N
MW376.80 g/mol
LogP4.27
Rot. Bonds7

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

[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate (PubChem CID 42963105) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
PubChem CID42963105
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
SMILESCCCC(=O)OC(C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H17ClN2O5/c1-2-6-16(22)26-17(12-7-4-3-5-8-12)18(23)20-13-9-10-14(19)15(11-13)21(24)25/h3-5,7-11,17H,2,6H2,1H3,(H,20,23)
InChIKeyTZDSDHQXXBUYOR-UHFFFAOYSA-N
XLogP4.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722310
[(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] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982616
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
CID 2528252
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 25398453
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium
CID 2400071
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 43043023

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate (CID 42963105) is [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate is CCCC(=O)OC(C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate?
The InChIKey is TZDSDHQXXBUYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-2-6-16(22)26-17(12-7-4-3-5-8-12)18(23)20-13-9-10-14(19)15(11-13)21(24)25/h3-5,7-11,17H,2,6H2,1H3,(H,20,23).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate?
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate has a molecular weight of 376.80 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate is sourced from PubChem (CID 42963105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).