(5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C25H24ClN3O3 — CID 27305149

IUPAC(5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H24ClN3O3/c1-16-4-5-17(2)20(14-16)23(30)21-22(18-6-8-19(26)9-7-18)29(25(32)24(21)31)12-3-11-28-13-10-27-15-28/h4-10,13-15,22,30H,3,11-12H2,1-2H3/t22-/m0/s1
InChIKeyZTUFMPTXSWBQHO-QFIPXVFZSA-N
MW449.94 g/mol
LogP4.67
Rot. Bonds6

About (5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 27305149) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID27305149
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name(5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H24ClN3O3/c1-16-4-5-17(2)20(14-16)23(30)21-22(18-6-8-19(26)9-7-18)29(25(32)24(21)31)12-3-11-28-13-10-27-15-28/h4-10,13-15,22,30H,3,11-12H2,1-2H3/t22-/m0/s1
InChIKeyZTUFMPTXSWBQHO-QFIPXVFZSA-N
XLogP4.67
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 35042084
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6266946
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1125614
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6266949
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 1082568
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2881884
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5088302
(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6266993
(4E)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6122744
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6266994
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2910511
(4E,5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5447597

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 27305149) is (5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of (5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is ZTUFMPTXSWBQHO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-16-4-5-17(2)20(14-16)23(30)21-22(18-6-8-19(26)9-7-18)29(25(32)24(21)31)12-3-11-28-13-10-27-15-28/h4-10,13-15,22,30H,3,11-12H2,1-2H3/t22-/m0/s1.
What are the key properties of (5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 449.94 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27305149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).