2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium

C25H29N2O4+ — CID 7232759

IUPAC2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
SMILESC=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](C)C)c1
InChIInChI=1S/C25H28N2O4/c1-5-15-31-20-8-6-7-19(16-20)22-21(23(28)18-11-9-17(2)10-12-18)24(29)25(30)27(22)14-13-26(3)4/h5-12,16,22,28H,1,13-15H2,2-4H3/p+1/b23-21+/t22-/m0/s1
InChIKeyGREIDRLRZQLTDB-MOBKVPTQSA-O
MW421.52 g/mol
LogP2.13
Rot. Bonds8

About 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium

2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 7232759) has the molecular formula C25H29N2O4+ and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID7232759
Molecular FormulaC25H29N2O4+
Molecular Weight421.52 g/mol
Exact Mass421.21
IUPAC Name2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
SMILESC=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](C)C)c1
InChIInChI=1S/C25H28N2O4/c1-5-15-31-20-8-6-7-19(16-20)22-21(23(28)18-11-9-17(2)10-12-18)24(29)25(30)27(22)14-13-26(3)4/h5-12,16,22,28H,1,13-15H2,2-4H3/p+1/b23-21+/t22-/m0/s1
InChIKeyGREIDRLRZQLTDB-MOBKVPTQSA-O
XLogP2.13
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.13
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7023431
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 9498338
3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 6959686
2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7013227
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40845504
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 5028870
2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 6996050
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664571
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664652
(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664658
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28721949
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664616

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium (CID 7232759) is 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium is C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](C)C)c1.
What is the InChIKey of 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is GREIDRLRZQLTDB-MOBKVPTQSA-O. The full InChI is InChI=1S/C25H28N2O4/c1-5-15-31-20-8-6-7-19(16-20)22-21(23(28)18-11-9-17(2)10-12-18)24(29)25(30)27(22)14-13-26(3)4/h5-12,16,22,28H,1,13-15H2,2-4H3/p+1/b23-21+/t22-/m0/s1.
What are the key properties of 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 421.52 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7232759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).