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

C25H24N4O5 — CID 5088302

IUPAC4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C25H24N4O5/c1-16-7-8-17(2)20(13-16)23(30)21-22(18-5-3-6-19(14-18)29(33)34)28(25(32)24(21)31)11-4-10-27-12-9-26-15-27/h3,5-9,12-15,22,30H,4,10-11H2,1-2H3
InChIKeyZHQJFAWOEHNQNT-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.92
Rot. Bonds7

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

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 5088302) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID5088302
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C25H24N4O5/c1-16-7-8-17(2)20(13-16)23(30)21-22(18-5-3-6-19(14-18)29(33)34)28(25(32)24(21)31)11-4-10-27-12-9-26-15-27/h3,5-9,12-15,22,30H,4,10-11H2,1-2H3
InChIKeyZHQJFAWOEHNQNT-UHFFFAOYSA-N
XLogP3.92
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.92
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
(5S)-5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 27305149
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6123059
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6266946
(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98376896
(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6188653
(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
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4864060
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1296016
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41007877
(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6266993

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 5088302) is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is ZHQJFAWOEHNQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-16-7-8-17(2)20(13-16)23(30)21-22(18-5-3-6-19(14-18)29(33)34)28(25(32)24(21)31)11-4-10-27-12-9-26-15-27/h3,5-9,12-15,22,30H,4,10-11H2,1-2H3.
What are the key properties of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 460.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5088302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).