[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate

C18H17ClN2O6 — CID 7844670

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H17ClN2O6/c1-2-12-3-6-14(7-4-12)26-11-18(23)27-10-17(22)20-16-8-5-13(21(24)25)9-15(16)19/h3-9H,2,10-11H2,1H3,(H,20,22)
InChIKeyIVMJEJIABIDYPL-UHFFFAOYSA-N
MW392.80 g/mol
LogP3.37
Rot. Bonds8

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate (PubChem CID 7844670) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
PubChem CID7844670
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H17ClN2O6/c1-2-12-3-6-14(7-4-12)26-11-18(23)27-10-17(22)20-16-8-5-13(21(24)25)9-15(16)19/h3-9H,2,10-11H2,1H3,(H,20,22)
InChIKeyIVMJEJIABIDYPL-UHFFFAOYSA-N
XLogP3.37
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.37
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-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
N-(2-chloro-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2832007
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654745
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8527070
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844696
2-(4-chloro-3-methylphenoxy)-N-(2-chloro-4-nitrophenyl)acetamide
CID 23770306
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770646
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537895
N-(2-bromo-4-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 53268222
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770418

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate (CID 7844670) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate is CCc1ccc(OCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate?
The InChIKey is IVMJEJIABIDYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-2-12-3-6-14(7-4-12)26-11-18(23)27-10-17(22)20-16-8-5-13(21(24)25)9-15(16)19/h3-9H,2,10-11H2,1H3,(H,20,22).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate has a molecular weight of 392.80 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate is sourced from PubChem (CID 7844670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).