[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate

C20H22N2O7 — CID 4553049

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCOc1cc(NC(=O)COC(=O)COc2c(C)cccc2C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O7/c1-12-6-5-7-13(2)20(12)29-11-19(24)28-10-18(23)21-15-9-17(27-4)16(22(25)26)8-14(15)3/h5-9H,10-11H2,1-4H3,(H,21,23)
InChIKeyQCFKNEJRLZWKET-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.09
Rot. Bonds8

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate (PubChem CID 4553049) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
PubChem CID4553049
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCOc1cc(NC(=O)COC(=O)COc2c(C)cccc2C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O7/c1-12-6-5-7-13(2)20(12)29-11-19(24)28-10-18(23)21-15-9-17(27-4)16(22(25)26)8-14(15)3/h5-9H,10-11H2,1-4H3,(H,21,23)
InChIKeyQCFKNEJRLZWKET-UHFFFAOYSA-N
XLogP3.09
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.09
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'}

Analyze [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528067
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526792
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 3988697
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840636
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4223376
N-(4,5-dimethoxy-2-methylphenyl)-2-(2,6-dimethylphenoxy)acetamide
CID 7923885
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8551940
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982853
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 4005338

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate (CID 4553049) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate is COc1cc(NC(=O)COC(=O)COc2c(C)cccc2C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is QCFKNEJRLZWKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-12-6-5-7-13(2)20(12)29-11-19(24)28-10-18(23)21-15-9-17(27-4)16(22(25)26)8-14(15)3/h5-9H,10-11H2,1-4H3,(H,21,23).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 402.40 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 4553049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).