[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate

C18H17ClN2O6 — CID 7804021

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
SMILESCc1cc(NC(=O)COC(=O)COc2cccc(Cl)c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C18H17ClN2O6/c1-11-6-15(16(21(24)25)7-12(11)2)20-17(22)9-27-18(23)10-26-14-5-3-4-13(19)8-14/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyJFUANHGDVCYHHR-UHFFFAOYSA-N
MW392.80 g/mol
LogP3.43
Rot. Bonds7

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate (PubChem CID 7804021) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
PubChem CID7804021
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
SMILESCc1cc(NC(=O)COC(=O)COc2cccc(Cl)c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C18H17ClN2O6/c1-11-6-15(16(21(24)25)7-12(11)2)20-17(22)9-27-18(23)10-26-14-5-3-4-13(19)8-14/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyJFUANHGDVCYHHR-UHFFFAOYSA-N
XLogP3.43
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.43
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-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073209
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853375
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803923
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7235176
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326953
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 40564745
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842445
2-(3-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2788510
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803951
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803669

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate (CID 7804021) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate is Cc1cc(NC(=O)COC(=O)COc2cccc(Cl)c2)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
The InChIKey is JFUANHGDVCYHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-11-6-15(16(21(24)25)7-12(11)2)20-17(22)9-27-18(23)10-26-14-5-3-4-13(19)8-14/h3-8H,9-10H2,1-2H3,(H,20,22).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate has a molecular weight of 392.80 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 7804021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).