2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium

C23H26ClN2O3+ — CID 7421477

IUPAC2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,20,27H,3-4,14-15H2,1-2H3/p+1/t20-/m0/s1
InChIKeyFKABMQIVSNGYPG-FQEVSTJZSA-O
MW413.93 g/mol
LogP2.69
Rot. Bonds7

About 2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium

2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium (PubChem CID 7421477) has the molecular formula C23H26ClN2O3+ and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
PubChem CID7421477
Molecular FormulaC23H26ClN2O3+
Molecular Weight413.93 g/mol
Exact Mass413.16
IUPAC Name2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,20,27H,3-4,14-15H2,1-2H3/p+1/t20-/m0/s1
InChIKeyFKABMQIVSNGYPG-FQEVSTJZSA-O
XLogP2.69
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 52.69
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

2-[4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-diethylazanium
CID 5093451
2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 6977895
diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium
CID 6973800
(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 3402468
2-[(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-diethylazanium
CID 7381824
(4E,5S)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6550019
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640554
diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 7385651
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98366912
(5R)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122874
diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
CID 7460676
(5R)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 7409274

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium (CID 7421477) is 2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The InChIKey is FKABMQIVSNGYPG-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,20,27H,3-4,14-15H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium has a molecular weight of 413.93 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 7421477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).