[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate

C17H15FN2O6 — CID 8607719

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H15FN2O6/c1-2-25-15-6-4-3-5-12(15)17(22)26-10-16(21)19-14-9-11(20(23)24)7-8-13(14)18/h3-9H,2,10H2,1H3,(H,19,21)
InChIKeyWLQDDGBSGLHEMP-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.93
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate (PubChem CID 8607719) has the molecular formula C17H15FN2O6 and a molecular weight of 362.31 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
PubChem CID8607719
Molecular FormulaC17H15FN2O6
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H15FN2O6/c1-2-25-15-6-4-3-5-12(15)17(22)26-10-16(21)19-14-9-11(20(23)24)7-8-13(14)18/h3-9H,2,10H2,1H3,(H,19,21)
InChIKeyWLQDDGBSGLHEMP-UHFFFAOYSA-N
XLogP2.93
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.93
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-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7908854
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 2353347
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 2357065
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate (CID 8607719) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate?
The InChIKey is WLQDDGBSGLHEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6/c1-2-25-15-6-4-3-5-12(15)17(22)26-10-16(21)19-14-9-11(20(23)24)7-8-13(14)18/h3-9H,2,10H2,1H3,(H,19,21).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate has a molecular weight of 362.31 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate is sourced from PubChem (CID 8607719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).