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

C17H15ClN2O6 — CID 41073209

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
SMILESCc1ccc(NC(=O)COC(=O)COc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O6/c1-11-5-6-14(15(7-11)20(23)24)19-16(21)9-26-17(22)10-25-13-4-2-3-12(18)8-13/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyLFEFLPNQXAEUHI-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.12
Rot. Bonds7

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

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate (PubChem CID 41073209) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
PubChem CID41073209
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
SMILESCc1ccc(NC(=O)COC(=O)COc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O6/c1-11-5-6-14(15(7-11)20(23)24)19-16(21)9-26-17(22)10-25-13-4-2-3-12(18)8-13/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyLFEFLPNQXAEUHI-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853375
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803951
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997971
2-(3-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2788510
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803923
[2-(3-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803920
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 40564745
2-(3-cyanophenoxy)-N-(4-methyl-2-nitrophenyl)acetamide
CID 4789629

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate (CID 41073209) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate is Cc1ccc(NC(=O)COC(=O)COc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
The InChIKey is LFEFLPNQXAEUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-11-5-6-14(15(7-11)20(23)24)19-16(21)9-26-17(22)10-25-13-4-2-3-12(18)8-13/h2-8H,9-10H2,1H3,(H,19,21).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate has a molecular weight of 378.77 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 41073209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).