4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione

C22H21ClN4O3+2 — CID 4756739

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2ccc[nH+]c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4O3/c23-17-6-4-15(5-7-17)20(28)18-19(16-3-1-8-24-13-16)27(22(30)21(18)29)11-2-10-26-12-9-25-14-26/h1,3-9,12-14,19H,2,10-11H2,(H,28,29)/p+2
InChIKeyDYTFNMFREHVHGK-UHFFFAOYSA-P
MW424.89 g/mol
LogP2.28
Rot. Bonds6

About 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione (PubChem CID 4756739) has the molecular formula C22H21ClN4O3+2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione
PubChem CID4756739
Molecular FormulaC22H21ClN4O3+2
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2ccc[nH+]c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4O3/c23-17-6-4-15(5-7-17)20(28)18-19(16-3-1-8-24-13-16)27(22(30)21(18)29)11-2-10-26-12-9-25-14-26/h1,3-9,12-14,19H,2,10-11H2,(H,28,29)/p+2
InChIKeyDYTFNMFREHVHGK-UHFFFAOYSA-P
XLogP2.28
TPSA91.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.28
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

5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 4754233
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4216406
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]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 5128315
5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 4978325
4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4757336
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44655534
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 44657072
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4004651
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 44655275
(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 44656452
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98409913

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione (CID 4756739) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2ccc[nH+]c2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione?
The InChIKey is DYTFNMFREHVHGK-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H19ClN4O3/c23-17-6-4-15(5-7-17)20(28)18-19(16-3-1-8-24-13-16)27(22(30)21(18)29)11-2-10-26-12-9-25-14-26/h1,3-9,12-14,19H,2,10-11H2,(H,28,29)/p+2.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione has a molecular weight of 424.89 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4756739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).