5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

C22H22N3O4+ — CID 4751554

IUPAC5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccco2)cc1
InChIInChI=1S/C22H21N3O4/c1-15-5-7-16(8-6-15)20(26)18-19(17-4-2-13-29-17)25(22(28)21(18)27)11-3-10-24-12-9-23-14-24/h2,4-9,12-14,19H,3,10-11H2,1H3,(H,26,27)/p+1
InChIKeySJFAZSODABTXEK-UHFFFAOYSA-O
MW392.44 g/mol
LogP2.72
Rot. Bonds6

About 5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (PubChem CID 4751554) has the molecular formula C22H22N3O4+ and a molecular weight of 392.44 g/mol. Its IUPAC name is 5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
PubChem CID4751554
Molecular FormulaC22H22N3O4+
Molecular Weight392.44 g/mol
Exact Mass392.16
IUPAC Name5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccco2)cc1
InChIInChI=1S/C22H21N3O4/c1-15-5-7-16(8-6-15)20(26)18-19(17-4-2-13-29-17)25(22(28)21(18)27)11-3-10-24-12-9-23-14-24/h2,4-9,12-14,19H,3,10-11H2,1H3,(H,26,27)/p+1
InChIKeySJFAZSODABTXEK-UHFFFAOYSA-O
XLogP2.72
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.72
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-phenylpyrrolidine-2,3-dione
CID 4207284
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 4754233
(5S)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1155066
(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 6259178
(4E,5R)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5437287
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108656802
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608283
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108656696
(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 44656452
(4E)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 6239378
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4004651
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7349205

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (CID 4751554) is 5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccco2)cc1.
What is the InChIKey of 5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
The InChIKey is SJFAZSODABTXEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O4/c1-15-5-7-16(8-6-15)20(26)18-19(17-4-2-13-29-17)25(22(28)21(18)27)11-3-10-24-12-9-23-14-24/h2,4-9,12-14,19H,3,10-11H2,1H3,(H,26,27)/p+1.
What are the key properties of 5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione has a molecular weight of 392.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4751554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).