1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C25H26N3O5+ — CID 4757075

IUPAC1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H25N3O5/c1-32-19-8-4-17(5-9-19)22-21(23(29)18-6-10-20(33-2)11-7-18)24(30)25(31)28(22)14-3-13-27-15-12-26-16-27/h4-12,15-16,21-22H,3,13-14H2,1-2H3/p+1
InChIKeyYQFZBTBRJXKYHG-UHFFFAOYSA-O
MW448.50 g/mol
LogP2.36
Rot. Bonds9

About 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4757075) has the molecular formula C25H26N3O5+ and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID4757075
Molecular FormulaC25H26N3O5+
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H25N3O5/c1-32-19-8-4-17(5-9-19)22-21(23(29)18-6-10-20(33-2)11-7-18)24(30)25(31)28(22)14-3-13-27-15-12-26-16-27/h4-12,15-16,21-22H,3,13-14H2,1-2H3/p+1
InChIKeyYQFZBTBRJXKYHG-UHFFFAOYSA-O
XLogP2.36
TPSA92.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756811
5-(4-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-propan-2-yloxybenzoyl)pyrrolidine-2,3-dione
CID 4572273
5-(4-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 4754234
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4753077
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
CID 4750302
5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756780
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4004651
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 4099421
4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4757336
(4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4004650
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4216406
3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4756985

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 4757075) is 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YQFZBTBRJXKYHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N3O5/c1-32-19-8-4-17(5-9-19)22-21(23(29)18-6-10-20(33-2)11-7-18)24(30)25(31)28(22)14-3-13-27-15-12-26-16-27/h4-12,15-16,21-22H,3,13-14H2,1-2H3/p+1.
What are the key properties of 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 448.50 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4757075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).