[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate

C17H14ClFN2O5 — CID 7874588

IUPAC[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C17H14ClFN2O5/c1-2-20(13-6-4-12(19)5-7-13)16(22)10-26-17(23)14-8-3-11(18)9-15(14)21(24)25/h3-9H,2,10H2,1H3
InChIKeyXZIVAYMJFFFTKF-UHFFFAOYSA-N
MW380.76 g/mol
LogP3.60
Rot. Bonds6

About [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 7874588) has the molecular formula C17H14ClFN2O5 and a molecular weight of 380.76 g/mol. Its IUPAC name is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID7874588
Molecular FormulaC17H14ClFN2O5
Molecular Weight380.76 g/mol
Exact Mass380.06
IUPAC Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C17H14ClFN2O5/c1-2-20(13-6-4-12(19)5-7-13)16(22)10-26-17(23)14-8-3-11(18)9-15(14)21(24)25/h3-9H,2,10H2,1H3
InChIKeyXZIVAYMJFFFTKF-UHFFFAOYSA-N
XLogP3.60
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 53.60
H-Bond Donors ≤ 50
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-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7887108
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8506195
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 8506177
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851976
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015581
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7697367
(2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate
CID 13292176
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9416010
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7612366

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 7874588) is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is CCN(C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is XZIVAYMJFFFTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O5/c1-2-20(13-6-4-12(19)5-7-13)16(22)10-26-17(23)14-8-3-11(18)9-15(14)21(24)25/h3-9H,2,10H2,1H3.
What are the key properties of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 380.76 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 7874588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).