[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate

C20H22N2O7 — CID 7844454

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
SMILESCCOc1ccccc1OCC(=O)OCC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C20H22N2O7/c1-4-27-16-7-5-6-8-17(16)28-12-19(24)29-11-18(23)21-20-14(3)13(2)9-10-15(20)22(25)26/h5-10H,4,11-12H2,1-3H3,(H,21,23)
InChIKeyOHZFSHMYNZELNQ-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.17
Rot. Bonds9

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate (PubChem CID 7844454) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
PubChem CID7844454
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
SMILESCCOc1ccccc1OCC(=O)OCC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C20H22N2O7/c1-4-27-16-7-5-6-8-17(16)28-12-19(24)29-11-18(23)21-20-14(3)13(2)9-10-15(20)22(25)26/h5-10H,4,11-12H2,1-3H3,(H,21,23)
InChIKeyOHZFSHMYNZELNQ-UHFFFAOYSA-N
XLogP3.17
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.17
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-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731416
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846550
2-(2-chlorophenoxy)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7815730
N-(2,3-dimethyl-6-nitrophenyl)-2-(2-formylphenoxy)acetamide
CID 7762574
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7775989
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984536
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 9272263
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626827
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7146976
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724271

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate (CID 7844454) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate is CCOc1ccccc1OCC(=O)OCC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate?
The InChIKey is OHZFSHMYNZELNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-4-27-16-7-5-6-8-17(16)28-12-19(24)29-11-18(23)21-20-14(3)13(2)9-10-15(20)22(25)26/h5-10H,4,11-12H2,1-3H3,(H,21,23).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate has a molecular weight of 402.40 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate is sourced from PubChem (CID 7844454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).