[2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate

C24H19FN2O6 — CID 41039155

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H19FN2O6/c25-18-9-11-19(12-10-18)26-21(14-22(28)16-5-2-1-3-6-16)24(30)33-15-23(29)17-7-4-8-20(13-17)27(31)32/h1-13,21,26H,14-15H2/t21-/m0/s1
InChIKeyCYVFPADIGSYKHV-NRFANRHFSA-N
MW450.42 g/mol
LogP4.21
Rot. Bonds10

About [2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate

[2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 41039155) has the molecular formula C24H19FN2O6 and a molecular weight of 450.42 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
PubChem CID41039155
Molecular FormulaC24H19FN2O6
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H19FN2O6/c25-18-9-11-19(12-10-18)26-21(14-22(28)16-5-2-1-3-6-16)24(30)33-15-23(29)17-7-4-8-20(13-17)27(31)32/h1-13,21,26H,14-15H2/t21-/m0/s1
InChIKeyCYVFPADIGSYKHV-NRFANRHFSA-N
XLogP4.21
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.21
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-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2933351
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 3904587
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 41039145
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 41039141
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
2-(2-fluorophenoxy)-1-(3-nitrophenyl)ethanone
CID 43232239
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate
CID 41039140
[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate
CID 2291760
2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 11747938
(2R)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 678326
4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 5163031

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate (CID 41039155) is [2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate is O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is CYVFPADIGSYKHV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19FN2O6/c25-18-9-11-19(12-10-18)26-21(14-22(28)16-5-2-1-3-6-16)24(30)33-15-23(29)17-7-4-8-20(13-17)27(31)32/h1-13,21,26H,14-15H2/t21-/m0/s1.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 450.42 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 41039155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).