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

C22H17FN2O6 — CID 42966204

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
SMILESO=C(COC(=O)c1ccc(OCc2ccccc2)cc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17FN2O6/c23-19-11-8-17(12-20(19)25(28)29)24-21(26)14-31-22(27)16-6-9-18(10-7-16)30-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,24,26)
InChIKeyNEEFQBPZTOUAPB-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.11
Rot. Bonds8

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

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate (PubChem CID 42966204) has the molecular formula C22H17FN2O6 and a molecular weight of 424.38 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
PubChem CID42966204
Molecular FormulaC22H17FN2O6
Molecular Weight424.38 g/mol
Exact Mass424.11
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
SMILESO=C(COC(=O)c1ccc(OCc2ccccc2)cc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17FN2O6/c23-19-11-8-17(12-20(19)25(28)29)24-21(26)14-31-22(27)16-6-9-18(10-7-16)30-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,24,26)
InChIKeyNEEFQBPZTOUAPB-UHFFFAOYSA-N
XLogP4.11
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.11
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-(4-fluoro-3-nitroanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 9099796
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505184
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-hydroxybenzoate
CID 2426200
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2444874
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31633710
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598983
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186
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] 2,6-dichloropyridine-4-carboxylate
CID 2342714
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-cyanobenzoate
CID 7717087

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate (CID 42966204) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate is O=C(COC(=O)c1ccc(OCc2ccccc2)cc1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate?
The InChIKey is NEEFQBPZTOUAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O6/c23-19-11-8-17(12-20(19)25(28)29)24-21(26)14-31-22(27)16-6-9-18(10-7-16)30-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,24,26).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate has a molecular weight of 424.38 g/mol, XLogP of 4.11, 8 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-phenylmethoxybenzoate is sourced from PubChem (CID 42966204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).