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

C26H22N2O5 — CID 3558316

IUPAC1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C26H22N2O5/c1-16-8-9-17(2)21(14-16)24(29)22-23(19-10-12-20(13-11-19)28(32)33)27(26(31)25(22)30)15-18-6-4-3-5-7-18/h3-14,23,29H,15H2,1-2H3
InChIKeyPGVRJTDXDVQGAV-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.83
Rot. Bonds5

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

1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 3558316) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID3558316
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C26H22N2O5/c1-16-8-9-17(2)21(14-16)24(29)22-23(19-10-12-20(13-11-19)28(32)33)27(26(31)25(22)30)15-18-6-4-3-5-7-18/h3-14,23,29H,15H2,1-2H3
InChIKeyPGVRJTDXDVQGAV-UHFFFAOYSA-N
XLogP4.83
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.83
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3558318
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6123322
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266748
1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5089574
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266811
1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2889339
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6123059
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98322886
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
CID 108707761
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266814
(4E)-5-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690456
1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 5089580

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 3558316) is 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is PGVRJTDXDVQGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-16-8-9-17(2)21(14-16)24(29)22-23(19-10-12-20(13-11-19)28(32)33)27(26(31)25(22)30)15-18-6-4-3-5-7-18/h3-14,23,29H,15H2,1-2H3.
What are the key properties of 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 442.47 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3558316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).