diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium

C23H26FN2O3+ — CID 7385651

IUPACdiethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccccc1F
InChIInChI=1S/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(17-12-8-9-13-18(17)24)19(22(28)23(26)29)21(27)16-10-6-5-7-11-16/h5-13,20,27H,3-4,14-15H2,1-2H3/p+1/t20-/m1/s1
InChIKeyMAUHKUQFSNZLML-HXUWFJFHSA-O
MW397.47 g/mol
LogP2.17
Rot. Bonds7

About diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium

diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium (PubChem CID 7385651) has the molecular formula C23H26FN2O3+ and a molecular weight of 397.47 g/mol. Its IUPAC name is diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
PubChem CID7385651
Molecular FormulaC23H26FN2O3+
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namediethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccccc1F
InChIInChI=1S/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(17-12-8-9-13-18(17)24)19(22(28)23(26)29)21(27)16-10-6-5-7-11-16/h5-13,20,27H,3-4,14-15H2,1-2H3/p+1/t20-/m1/s1
InChIKeyMAUHKUQFSNZLML-HXUWFJFHSA-O
XLogP2.17
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7368325
(5R)-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 790730
5-(2-fluorophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2875935
3-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 98376692
2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 7421477
(E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6175621
1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3131291
(5R)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1037075
1-[3-(diethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2926508
2-[4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-diethylazanium
CID 5093451
5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 569387
N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 98216113

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium?
The IUPAC name of diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium (CID 7385651) is diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium is CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccccc1F.
What is the InChIKey of diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium?
The InChIKey is MAUHKUQFSNZLML-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(17-12-8-9-13-18(17)24)19(22(28)23(26)29)21(27)16-10-6-5-7-11-16/h5-13,20,27H,3-4,14-15H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium?
diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium has a molecular weight of 397.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium is sourced from PubChem (CID 7385651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).