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

C19H20N2O7 — CID 8528067

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)COc1c(C)cccc1C
InChIInChI=1S/C19H20N2O7/c1-12-5-4-6-13(2)19(12)28-11-18(23)27-10-17(22)20-15-9-14(21(24)25)7-8-16(15)26-3/h4-9H,10-11H2,1-3H3,(H,20,22)
InChIKeyIJOLERHPPSZVQG-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.78
Rot. Bonds8

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

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate (PubChem CID 8528067) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
PubChem CID8528067
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)COc1c(C)cccc1C
InChIInChI=1S/C19H20N2O7/c1-12-5-4-6-13(2)19(12)28-11-18(23)27-10-17(22)20-15-9-14(21(24)25)7-8-16(15)26-3/h4-9H,10-11H2,1-3H3,(H,20,22)
InChIKeyIJOLERHPPSZVQG-UHFFFAOYSA-N
XLogP2.78
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.78
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-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528096
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853551
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 4553049
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997982
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853568
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770646
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
2-(2,3-dimethylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9080810

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate (CID 8528067) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)COc1c(C)cccc1C.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is IJOLERHPPSZVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-12-5-4-6-13(2)19(12)28-11-18(23)27-10-17(22)20-15-9-14(21(24)25)7-8-16(15)26-3/h4-9H,10-11H2,1-3H3,(H,20,22).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 388.38 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 8528067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).