3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

C25H31N2O4+ — CID 6959686

IUPAC3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCCOc1cccc([C@@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C25H30N2O4/c1-5-31-20-9-6-8-19(16-20)22-21(23(28)18-12-10-17(2)11-13-18)24(29)25(30)27(22)15-7-14-26(3)4/h6,8-13,16,22,28H,5,7,14-15H2,1-4H3/p+1/t22-/m1/s1
InChIKeyJGDJHGHUYUGDDA-JOCHJYFZSA-O
MW423.53 g/mol
LogP2.35
Rot. Bonds8

About 3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 6959686) has the molecular formula C25H31N2O4+ and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID6959686
Molecular FormulaC25H31N2O4+
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCCOc1cccc([C@@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C25H30N2O4/c1-5-31-20-9-6-8-19(16-20)22-21(23(28)18-12-10-17(2)11-13-18)24(29)25(30)27(22)15-7-14-26(3)4/h6,8-13,16,22,28H,5,7,14-15H2,1-4H3/p+1/t22-/m1/s1
InChIKeyJGDJHGHUYUGDDA-JOCHJYFZSA-O
XLogP2.35
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.35
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

3-[(2R)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7371727
(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7103405
2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7232759
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
CID 108636839
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636827
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611934
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636816
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108596617
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28721172
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636434
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6120868
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3408756

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 6959686) is 3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is CCOc1cccc([C@@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCC[NH+](C)C)c1.
What is the InChIKey of 3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is JGDJHGHUYUGDDA-JOCHJYFZSA-O. The full InChI is InChI=1S/C25H30N2O4/c1-5-31-20-9-6-8-19(16-20)22-21(23(28)18-12-10-17(2)11-13-18)24(29)25(30)27(22)15-7-14-26(3)4/h6,8-13,16,22,28H,5,7,14-15H2,1-4H3/p+1/t22-/m1/s1.
What are the key properties of 3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 423.53 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 6959686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).