[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate

C17H15ClN2O6 — CID 2581235

IUPAC[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESCCNC(=O)COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN2O6/c1-2-19-16(21)10-25-17(22)11-3-6-13(7-4-11)26-15-8-5-12(18)9-14(15)20(23)24/h3-9H,2,10H2,1H3,(H,19,21)
InChIKeyHLTZEEZDXFYMFO-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.33
Rot. Bonds7

About [2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate

[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate (PubChem CID 2581235) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
PubChem CID2581235
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Name[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESCCNC(=O)COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN2O6/c1-2-19-16(21)10-25-17(22)11-3-6-13(7-4-11)26-15-8-5-12(18)9-14(15)20(23)24/h3-9H,2,10H2,1H3,(H,19,21)
InChIKeyHLTZEEZDXFYMFO-UHFFFAOYSA-N
XLogP3.33
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.33
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

[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581243
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 29395314
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
4-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575768
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42971500
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388212
4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 9227098
(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575796
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193519
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 28598905
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate (CID 2581235) is [2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate is CCNC(=O)COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The InChIKey is HLTZEEZDXFYMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-2-19-16(21)10-25-17(22)11-3-6-13(7-4-11)26-15-8-5-12(18)9-14(15)20(23)24/h3-9H,2,10H2,1H3,(H,19,21).
What are the key properties of [2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate has a molecular weight of 378.77 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate is sourced from PubChem (CID 2581235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).