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

C25H31N2O4+ — CID 4757485

IUPAC3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C25H30N2O4/c1-16-7-9-18(10-8-16)22-21(23(28)20-12-11-19(31-5)15-17(20)2)24(29)25(30)27(22)14-6-13-26(3)4/h7-12,15,22,28H,6,13-14H2,1-5H3/p+1
InChIKeyFTLZGDLYMYAWNJ-UHFFFAOYSA-O
MW423.53 g/mol
LogP2.27
Rot. Bonds7

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

3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 4757485) has the molecular formula C25H31N2O4+ and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID4757485
Molecular FormulaC25H31N2O4+
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C25H30N2O4/c1-16-7-9-18(10-8-16)22-21(23(28)20-12-11-19(31-5)15-17(20)2)24(29)25(30)27(22)14-6-13-26(3)4/h7-12,15,22,28H,6,13-14H2,1-5H3/p+1
InChIKeyFTLZGDLYMYAWNJ-UHFFFAOYSA-O
XLogP2.27
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.27
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

2-[(2R)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7381066
3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7368435
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1161341
2-[(2S,3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6997397
2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 4757619
2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 6971935
2-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4115570
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1161604
2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7013227
3-[(2R)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7371727
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147683
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 2917725

Frequently Asked Questions

What is the IUPAC name of 3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 4757485) is 3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is COc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(C)cc2)c(C)c1.
What is the InChIKey of 3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is FTLZGDLYMYAWNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N2O4/c1-16-7-9-18(10-8-16)22-21(23(28)20-12-11-19(31-5)15-17(20)2)24(29)25(30)27(22)14-6-13-26(3)4/h7-12,15,22,28H,6,13-14H2,1-5H3/p+1.
What are the key properties of 3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 423.53 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 4757485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).