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

C25H31ClN3O3+ — CID 6977895

IUPAC2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H30ClN3O3/c1-5-28(6-2)15-16-29-22(17-9-13-20(14-10-17)27(3)4)21(24(31)25(29)32)23(30)18-7-11-19(26)12-8-18/h7-14,22,30H,5-6,15-16H2,1-4H3/p+1/t22-/m0/s1
InChIKeyQGZLBLFXZYVCFW-QFIPXVFZSA-O
MW456.99 g/mol
LogP2.75
Rot. Bonds8

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

2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium (PubChem CID 6977895) has the molecular formula C25H31ClN3O3+ and a molecular weight of 456.99 g/mol. Its IUPAC name is 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
PubChem CID6977895
Molecular FormulaC25H31ClN3O3+
Molecular Weight456.99 g/mol
Exact Mass456.20
IUPAC Name2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H30ClN3O3/c1-5-28(6-2)15-16-29-22(17-9-13-20(14-10-17)27(3)4)21(24(31)25(29)32)23(30)18-7-11-19(26)12-8-18/h7-14,22,30H,5-6,15-16H2,1-4H3/p+1/t22-/m0/s1
InChIKeyQGZLBLFXZYVCFW-QFIPXVFZSA-O
XLogP2.75
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 7421477
2-[4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-diethylazanium
CID 5093451
4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 73217743
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108615713
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-hexadecylpyrrolidine-2,3-dione
CID 98382758
4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 2891496
2-[(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-diethylazanium
CID 7381824
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108707012
(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 3402468
2-[2-(4-bromophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 5065823
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6037726
2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4757185

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium (CID 6977895) is 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The InChIKey is QGZLBLFXZYVCFW-QFIPXVFZSA-O. The full InChI is InChI=1S/C25H30ClN3O3/c1-5-28(6-2)15-16-29-22(17-9-13-20(14-10-17)27(3)4)21(24(31)25(29)32)23(30)18-7-11-19(26)12-8-18/h7-14,22,30H,5-6,15-16H2,1-4H3/p+1/t22-/m0/s1.
What are the key properties of 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium has a molecular weight of 456.99 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 6977895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).