2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate

C17H13FN2O7 — CID 56505500

IUPAC2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN2O7/c1-26-16(22)11-4-2-3-5-12(11)17(23)27-9-15(21)19-10-6-7-13(18)14(8-10)20(24)25/h2-8H,9H2,1H3,(H,19,21)
InChIKeyXEQYFIPQEVGKKM-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.32
Rot. Bonds6

About 2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 56505500) has the molecular formula C17H13FN2O7 and a molecular weight of 376.30 g/mol. Its IUPAC name is 2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID56505500
Molecular FormulaC17H13FN2O7
Molecular Weight376.30 g/mol
Exact Mass376.07
IUPAC Name2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN2O7/c1-26-16(22)11-4-2-3-5-12(11)17(23)27-9-15(21)19-10-6-7-13(18)14(8-10)20(24)25/h2-8H,9H2,1H3,(H,19,21)
InChIKeyXEQYFIPQEVGKKM-UHFFFAOYSA-N
XLogP2.32
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.32
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-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2715742
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751339
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23761427
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2444874
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505184
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342714

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 56505500) is 2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is XEQYFIPQEVGKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O7/c1-26-16(22)11-4-2-3-5-12(11)17(23)27-9-15(21)19-10-6-7-13(18)14(8-10)20(24)25/h2-8H,9H2,1H3,(H,19,21).
What are the key properties of 2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 376.30 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 56505500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).