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

C24H23ClN3O3+ — CID 4754233

IUPAC5-(4-chlorophenyl)-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)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClN3O3/c1-16-3-5-18(6-4-16)22(29)20-21(17-7-9-19(25)10-8-17)28(24(31)23(20)30)13-2-12-27-14-11-26-15-27/h3-11,14-15,21H,2,12-13H2,1H3,(H,29,30)/p+1
InChIKeyFDJJZQXZGJKVLK-UHFFFAOYSA-O
MW436.92 g/mol
LogP3.78
Rot. Bonds6

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

5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (PubChem CID 4754233) has the molecular formula C24H23ClN3O3+ and a molecular weight of 436.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
PubChem CID4754233
Molecular FormulaC24H23ClN3O3+
Molecular Weight436.92 g/mol
Exact Mass436.14
IUPAC Name5-(4-chlorophenyl)-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)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClN3O3/c1-16-3-5-18(6-4-16)22(29)20-21(17-7-9-19(25)10-8-17)28(24(31)23(20)30)13-2-12-27-14-11-26-15-27/h3-11,14-15,21H,2,12-13H2,1H3,(H,29,30)/p+1
InChIKeyFDJJZQXZGJKVLK-UHFFFAOYSA-O
XLogP3.78
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4216406
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione
CID 4756739
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 5128315
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4004651
5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 4751554
4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40644559
4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4757336
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44659844
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4274823
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44657283
(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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (CID 4754233) is 5-(4-chlorophenyl)-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-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-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)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
The InChIKey is FDJJZQXZGJKVLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22ClN3O3/c1-16-3-5-18(6-4-16)22(29)20-21(17-7-9-19(25)10-8-17)28(24(31)23(20)30)13-2-12-27-14-11-26-15-27/h3-11,14-15,21H,2,12-13H2,1H3,(H,29,30)/p+1.
What are the key properties of 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione has a molecular weight of 436.92 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4754233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).