2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

C23H26ClN2O3+ — CID 6973470

IUPAC2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H25ClN2O3/c1-14-5-6-15(2)18(13-14)21(27)19-20(16-7-9-17(24)10-8-16)26(12-11-25(3)4)23(29)22(19)28/h5-10,13,20,27H,11-12H2,1-4H3/p+1/t20-/m1/s1
InChIKeyBWFBYOSUPBPHBK-HXUWFJFHSA-O
MW413.93 g/mol
LogP2.52
Rot. Bonds5

About 2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 6973470) has the molecular formula C23H26ClN2O3+ and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID6973470
Molecular FormulaC23H26ClN2O3+
Molecular Weight413.93 g/mol
Exact Mass413.16
IUPAC Name2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H25ClN2O3/c1-14-5-6-15(2)18(13-14)21(27)19-20(16-7-9-17(24)10-8-16)26(12-11-25(3)4)23(29)22(19)28/h5-10,13,20,27H,11-12H2,1-4H3/p+1/t20-/m1/s1
InChIKeyBWFBYOSUPBPHBK-HXUWFJFHSA-O
XLogP2.52
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 52.52
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-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4115577
2-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4115570
(4E)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6122744
2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7401097
3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium
CID 4120455
(5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 27305149
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4711285
2-[(2R)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7381066
2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium
CID 6964482
(4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6122871
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6122970
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612828

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (CID 6973470) is 2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is BWFBYOSUPBPHBK-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H25ClN2O3/c1-14-5-6-15(2)18(13-14)21(27)19-20(16-7-9-17(24)10-8-16)26(12-11-25(3)4)23(29)22(19)28/h5-10,13,20,27H,11-12H2,1-4H3/p+1/t20-/m1/s1.
What are the key properties of 2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 413.93 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 6973470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).