[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate

C18H17ClN2O7 — CID 41073202

IUPAC[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
SMILESCCOc1ccc(NC(=O)COC(=O)COc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O7/c1-2-26-14-6-7-15(16(9-14)21(24)25)20-17(22)10-28-18(23)11-27-13-5-3-4-12(19)8-13/h3-9H,2,10-11H2,1H3,(H,20,22)
InChIKeyOIFRXZBIGLMIFN-UHFFFAOYSA-N
MW408.79 g/mol
LogP3.21
Rot. Bonds9

About [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate

[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate (PubChem CID 41073202) has the molecular formula C18H17ClN2O7 and a molecular weight of 408.79 g/mol. Its IUPAC name is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
PubChem CID41073202
Molecular FormulaC18H17ClN2O7
Molecular Weight408.79 g/mol
Exact Mass408.07
IUPAC Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
SMILESCCOc1ccc(NC(=O)COC(=O)COc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O7/c1-2-26-14-6-7-15(16(9-14)21(24)25)20-17(22)10-28-18(23)11-27-13-5-3-4-12(19)8-13/h3-9H,2,10-11H2,1H3,(H,20,22)
InChIKeyOIFRXZBIGLMIFN-UHFFFAOYSA-N
XLogP3.21
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 53.21
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

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073209
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
2-(3-acetamidophenoxy)-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 18870056
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853375
2-(3-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2788510
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982646
N-(4-ethoxy-2-nitrophenyl)-2-[3-(3-methylbutoxy)phenoxy]acetamide
CID 3406860
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7274004
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4281873
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803951

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate (CID 41073202) is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate is CCOc1ccc(NC(=O)COC(=O)COc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
The InChIKey is OIFRXZBIGLMIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O7/c1-2-26-14-6-7-15(16(9-14)21(24)25)20-17(22)10-28-18(23)11-27-13-5-3-4-12(19)8-13/h3-9H,2,10-11H2,1H3,(H,20,22).
What are the key properties of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate has a molecular weight of 408.79 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 41073202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).