2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

C23H26ClN2O4+ — CID 6996489

IUPAC2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C23H25ClN2O4/c1-14-5-7-15(8-6-14)20-19(22(28)23(29)26(20)12-11-25(2)3)21(27)16-9-10-18(30-4)17(24)13-16/h5-10,13,20,27H,11-12H2,1-4H3/p+1/b21-19-/t20-/m0/s1
InChIKeyGZJWXPATSGRIBU-LCPUNJGISA-O
MW429.92 g/mol
LogP2.22
Rot. Bonds6

About 2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 6996489) has the molecular formula C23H26ClN2O4+ and a molecular weight of 429.92 g/mol. Its IUPAC name is 2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID6996489
Molecular FormulaC23H26ClN2O4+
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Name2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C23H25ClN2O4/c1-14-5-7-15(8-6-14)20-19(22(28)23(29)26(20)12-11-25(2)3)21(27)16-9-10-18(30-4)17(24)13-16/h5-10,13,20,27H,11-12H2,1-4H3/p+1/b21-19-/t20-/m0/s1
InChIKeyGZJWXPATSGRIBU-LCPUNJGISA-O
XLogP2.22
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40996211
2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4758276
[2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate
CID 3888770
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637764
(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6248937
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644218
2-[(2R)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7381066
2-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6971676
(4Z)-1-butyl-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643318
(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4005911
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637839
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585798

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (CID 6996489) is 2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is COc1ccc(/C(O)=C2/C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is GZJWXPATSGRIBU-LCPUNJGISA-O. The full InChI is InChI=1S/C23H25ClN2O4/c1-14-5-7-15(8-6-14)20-19(22(28)23(29)26(20)12-11-25(2)3)21(27)16-9-10-18(30-4)17(24)13-16/h5-10,13,20,27H,11-12H2,1-4H3/p+1/b21-19-/t20-/m0/s1.
What are the key properties of 2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 429.92 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 6996489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).