[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate

C16H11FN2O6 — CID 2505184

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H11FN2O6/c17-13-6-5-12(7-14(13)19(23)24)18-15(21)9-25-16(22)11-3-1-10(8-20)2-4-11/h1-8H,9H2,(H,18,21)
InChIKeyZATYKDCIYDRXTQ-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.34
Rot. Bonds6

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

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2505184) has the molecular formula C16H11FN2O6 and a molecular weight of 346.27 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2505184
Molecular FormulaC16H11FN2O6
Molecular Weight346.27 g/mol
Exact Mass346.06
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H11FN2O6/c17-13-6-5-12(7-14(13)19(23)24)18-15(21)9-25-16(22)11-3-1-10(8-20)2-4-11/h1-8H,9H2,(H,18,21)
InChIKeyZATYKDCIYDRXTQ-UHFFFAOYSA-N
XLogP2.34
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2444874
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342714
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966204
[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504589
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598983
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508614
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate (CID 2505184) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is ZATYKDCIYDRXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O6/c17-13-6-5-12(7-14(13)19(23)24)18-15(21)9-25-16(22)11-3-1-10(8-20)2-4-11/h1-8H,9H2,(H,18,21).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 346.27 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2505184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).