[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate

C17H15FN2O6 — CID 7991481

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H15FN2O6/c1-10-3-5-13(14(7-10)20(23)24)19-16(21)9-26-17(22)11-4-6-15(25-2)12(18)8-11/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyXQKAODYMSPMBDL-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.85
Rot. Bonds6

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate (PubChem CID 7991481) has the molecular formula C17H15FN2O6 and a molecular weight of 362.31 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
PubChem CID7991481
Molecular FormulaC17H15FN2O6
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H15FN2O6/c1-10-3-5-13(14(7-10)20(23)24)19-16(21)9-26-17(22)11-4-6-15(25-2)12(18)8-11/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyXQKAODYMSPMBDL-UHFFFAOYSA-N
XLogP2.85
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.85
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'}

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Related Compounds

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 18195720
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7261163
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7759460
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564530
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558731

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate (CID 7991481) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is XQKAODYMSPMBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6/c1-10-3-5-13(14(7-10)20(23)24)19-16(21)9-26-17(22)11-4-6-15(25-2)12(18)8-11/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 362.31 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7991481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).