[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate

C19H19FN2O6 — CID 8551940

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate
SMILESCOc1cc(NC(=O)COC(=O)CCc2ccc(F)cc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19FN2O6/c1-12-9-16(22(25)26)17(27-2)10-15(12)21-18(23)11-28-19(24)8-5-13-3-6-14(20)7-4-13/h3-4,6-7,9-10H,5,8,11H2,1-2H3,(H,21,23)
InChIKeyZIUARKFZWSTQMV-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.17
Rot. Bonds8

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate (PubChem CID 8551940) has the molecular formula C19H19FN2O6 and a molecular weight of 390.37 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate
PubChem CID8551940
Molecular FormulaC19H19FN2O6
Molecular Weight390.37 g/mol
Exact Mass390.12
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate
SMILESCOc1cc(NC(=O)COC(=O)CCc2ccc(F)cc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19FN2O6/c1-12-9-16(22(25)26)17(27-2)10-15(12)21-18(23)11-28-19(24)8-5-13-3-6-14(20)7-4-13/h3-4,6-7,9-10H,5,8,11H2,1-2H3,(H,21,23)
InChIKeyZIUARKFZWSTQMV-UHFFFAOYSA-N
XLogP3.17
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.17
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'}

Analyze [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate 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-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4223376
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
[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] 3-fluoro-4-methoxybenzoate
CID 7522917
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655439
[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-phenothiazin-10-ylpropanoate
CID 5034950
[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-[(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

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate (CID 8551940) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate is COc1cc(NC(=O)COC(=O)CCc2ccc(F)cc2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate?
The InChIKey is ZIUARKFZWSTQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O6/c1-12-9-16(22(25)26)17(27-2)10-15(12)21-18(23)11-28-19(24)8-5-13-3-6-14(20)7-4-13/h3-4,6-7,9-10H,5,8,11H2,1-2H3,(H,21,23).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate has a molecular weight of 390.37 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 8551940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).