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

C22H27N2O5+ — CID 4752930

IUPAC3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(C)o2)c1
InChIInChI=1S/C22H26N2O5/c1-14-9-10-17(29-14)19-18(20(25)15-7-5-8-16(13-15)28-4)21(26)22(27)24(19)12-6-11-23(2)3/h5,7-10,13,19,25H,6,11-12H2,1-4H3/p+1
InChIKeyQESJJQVOHZNTAP-UHFFFAOYSA-O
MW399.47 g/mol
LogP1.55
Rot. Bonds7

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

3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 4752930) has the molecular formula C22H27N2O5+ and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID4752930
Molecular FormulaC22H27N2O5+
Molecular Weight399.47 g/mol
Exact Mass399.19
IUPAC Name3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(C)o2)c1
InChIInChI=1S/C22H26N2O5/c1-14-9-10-17(29-14)19-18(20(25)15-7-5-8-16(13-15)28-4)21(26)22(27)24(19)12-6-11-23(2)3/h5,7-10,13,19,25H,6,11-12H2,1-4H3/p+1
InChIKeyQESJJQVOHZNTAP-UHFFFAOYSA-O
XLogP1.55
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.55
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

(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660534
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 6169951
1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 3249519
(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione;hydrochloride
CID 155971274
3-[(2S)-3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7447791
3-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 4752914
3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7460597
3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 6964370
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660671
3-[2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4751457
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657570
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 4752930) is 3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is COc1cccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(C)o2)c1.
What is the InChIKey of 3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is QESJJQVOHZNTAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N2O5/c1-14-9-10-17(29-14)19-18(20(25)15-7-5-8-16(13-15)28-4)21(26)22(27)24(19)12-6-11-23(2)3/h5,7-10,13,19,25H,6,11-12H2,1-4H3/p+1.
What are the key properties of 3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 399.47 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 4752930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).