3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

C24H31N2O5+ — CID 7460597

IUPAC3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1
InChIInChI=1S/C24H30N2O5/c1-5-15-30-18-10-8-17(9-11-18)22(27)20-21(19-12-7-16(2)31-19)26(24(29)23(20)28)14-6-13-25(3)4/h7-12,21,27H,5-6,13-15H2,1-4H3/p+1/t21-/m1/s1
InChIKeySCKUDFVSJVGQJB-OAQYLSRUSA-O
MW427.52 g/mol
LogP2.33
Rot. Bonds9

About 3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 7460597) has the molecular formula C24H31N2O5+ and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID7460597
Molecular FormulaC24H31N2O5+
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1
InChIInChI=1S/C24H30N2O5/c1-5-15-30-18-10-8-17(9-11-18)22(27)20-21(19-12-7-16(2)31-19)26(24(29)23(20)28)14-6-13-25(3)4/h7-12,21,27H,5-6,13-15H2,1-4H3/p+1/t21-/m1/s1
InChIKeySCKUDFVSJVGQJB-OAQYLSRUSA-O
XLogP2.33
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98375374
2-[(2R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6981157
3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4752930
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660671
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660700
2-[(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 6995421
[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 5099989
3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7509893
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108657825
3-[(2R)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7371727
2-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7023450
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 25399821

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 7460597) is 3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1.
What is the InChIKey of 3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is SCKUDFVSJVGQJB-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H30N2O5/c1-5-15-30-18-10-8-17(9-11-18)22(27)20-21(19-12-7-16(2)31-19)26(24(29)23(20)28)14-6-13-25(3)4/h7-12,21,27H,5-6,13-15H2,1-4H3/p+1/t21-/m1/s1.
What are the key properties of 3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 427.52 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7460597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).