[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate

C14H18N2O7 — CID 4874977

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
SMILESCCOCC(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H18N2O7/c1-4-22-8-14(18)23-7-13(17)15-10-6-12(21-3)11(16(19)20)5-9(10)2/h5-6H,4,7-8H2,1-3H3,(H,15,17)
InChIKeyOSTMUFCNYLKDNF-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.43
Rot. Bonds8

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate (PubChem CID 4874977) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
PubChem CID4874977
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
SMILESCCOCC(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H18N2O7/c1-4-22-8-14(18)23-7-13(17)15-10-6-12(21-3)11(16(19)20)5-9(10)2/h5-6H,4,7-8H2,1-3H3,(H,15,17)
InChIKeyOSTMUFCNYLKDNF-UHFFFAOYSA-N
XLogP1.43
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.43
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-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 4553049
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4223376
[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] 3-(4-fluorophenyl)propanoate
CID 8551940
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 4639418
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 4315208
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 4005338
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870798
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate (CID 4874977) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate is CCOCC(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate?
The InChIKey is OSTMUFCNYLKDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7/c1-4-22-8-14(18)23-7-13(17)15-10-6-12(21-3)11(16(19)20)5-9(10)2/h5-6H,4,7-8H2,1-3H3,(H,15,17).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate has a molecular weight of 326.31 g/mol, XLogP of 1.43, 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-ethoxyacetate is sourced from PubChem (CID 4874977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).