(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione

C25H20N2O6 — CID 108579397

IUPAC(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C25H20N2O6/c1-15-7-11-17(12-8-15)26-22(19-5-3-4-6-20(19)33-2)21(24(29)25(26)30)23(28)16-9-13-18(14-10-16)27(31)32/h3-14,22,28H,1-2H3/b23-21+
InChIKeyAFINVEGILBZYJX-XTQSDGFTSA-N
MW444.44 g/mol
LogP4.54
Rot. Bonds5

About (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108579397) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108579397
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C25H20N2O6/c1-15-7-11-17(12-8-15)26-22(19-5-3-4-6-20(19)33-2)21(24(29)25(26)30)23(28)16-9-13-18(14-10-16)27(31)32/h3-14,22,28H,1-2H3/b23-21+
InChIKeyAFINVEGILBZYJX-XTQSDGFTSA-N
XLogP4.54
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579396
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578622
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578794
(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98512294
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41004253
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1121111
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441886
(4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 98318599
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579407

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione (CID 108579397) is (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1c1ccc(C)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is AFINVEGILBZYJX-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-15-7-11-17(12-8-15)26-22(19-5-3-4-6-20(19)33-2)21(24(29)25(26)30)23(28)16-9-13-18(14-10-16)27(31)32/h3-14,22,28H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 444.44 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108579397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).