[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate

C19H19FN2O5 — CID 2380188

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19FN2O5/c1-19(2,3)13-6-4-12(5-7-13)18(24)27-11-17(23)21-14-8-9-15(20)16(10-14)22(25)26/h4-10H,11H2,1-3H3,(H,21,23)
InChIKeyDUXYAOGHEWWJDH-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.83
Rot. Bonds5

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

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 2380188) has the molecular formula C19H19FN2O5 and a molecular weight of 374.37 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID2380188
Molecular FormulaC19H19FN2O5
Molecular Weight374.37 g/mol
Exact Mass374.13
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19FN2O5/c1-19(2,3)13-6-4-12(5-7-13)18(24)27-11-17(23)21-14-8-9-15(20)16(10-14)22(25)26/h4-10H,11H2,1-3H3,(H,21,23)
InChIKeyDUXYAOGHEWWJDH-UHFFFAOYSA-N
XLogP3.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] 4-formylbenzoate
CID 2505184
[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-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] 2-methoxyacetate
CID 7776180
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate (CID 2380188) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(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-tert-butylbenzoate?
The InChIKey is DUXYAOGHEWWJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O5/c1-19(2,3)13-6-4-12(5-7-13)18(24)27-11-17(23)21-14-8-9-15(20)16(10-14)22(25)26/h4-10H,11H2,1-3H3,(H,21,23).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 374.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 2380188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).