5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C25H24FN3O5 — CID 2918571

IUPAC5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1OC
InChIInChI=1S/C25H24FN3O5/c1-33-19-6-3-5-18(24(19)34-2)21-20(22(30)16-7-9-17(26)10-8-16)23(31)25(32)29(21)13-4-12-28-14-11-27-15-28/h3,5-11,14-15,21,30H,4,12-13H2,1-2H3
InChIKeyMQAGUVJENBGCOS-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.55
Rot. Bonds8

About 5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 2918571) has the molecular formula C25H24FN3O5 and a molecular weight of 465.48 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID2918571
Molecular FormulaC25H24FN3O5
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1OC
InChIInChI=1S/C25H24FN3O5/c1-33-19-6-3-5-18(24(19)34-2)21-20(22(30)16-7-9-17(26)10-8-16)23(31)25(32)29(21)13-4-12-28-14-11-27-15-28/h3,5-11,14-15,21,30H,4,12-13H2,1-2H3
InChIKeyMQAGUVJENBGCOS-UHFFFAOYSA-N
XLogP3.55
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 23768489
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2917696
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 1125618
(4E,5S)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98359691
(4E,5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98113151
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3332266
(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98323356
(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1119716
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5443989
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6996629
(4E,5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5447597
(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 7562213

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 2918571) is 5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is COc1cccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1OC.
What is the InChIKey of 5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is MQAGUVJENBGCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5/c1-33-19-6-3-5-18(24(19)34-2)21-20(22(30)16-7-9-17(26)10-8-16)23(31)25(32)29(21)13-4-12-28-14-11-27-15-28/h3,5-11,14-15,21,30H,4,12-13H2,1-2H3.
What are the key properties of 5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 465.48 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2918571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).