(4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C27H25NO4 — CID 108582487

IUPAC(4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccc(O)cc2)c1
InChIInChI=1S/C27H25NO4/c1-15-8-9-17(3)21(14-15)25(30)23-24(19-10-12-20(29)13-11-19)28(27(32)26(23)31)22-7-5-6-16(2)18(22)4/h5-14,24,29-30H,1-4H3/b25-23+
InChIKeyTWFDTNMUMILXSI-WJTDDFOZSA-N
MW427.50 g/mol
LogP5.25
Rot. Bonds3

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

(4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582487) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582487
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccc(O)cc2)c1
InChIInChI=1S/C27H25NO4/c1-15-8-9-17(3)21(14-15)25(30)23-24(19-10-12-20(29)13-11-19)28(27(32)26(23)31)22-7-5-6-16(2)18(22)4/h5-14,24,29-30H,1-4H3/b25-23+
InChIKeyTWFDTNMUMILXSI-WJTDDFOZSA-N
XLogP5.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616537
(4Z)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622835
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108642318
(4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582500
(4E)-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108582900
(4E)-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108582379
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582484
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582912
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582391
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582483
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616657
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616615

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108582487) is (4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccc(O)cc2)c1.
What is the InChIKey of (4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is TWFDTNMUMILXSI-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25NO4/c1-15-8-9-17(3)21(14-15)25(30)23-24(19-10-12-20(29)13-11-19)28(27(32)26(23)31)22-7-5-6-16(2)18(22)4/h5-14,24,29-30H,1-4H3/b25-23+.
What are the key properties of (4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 427.50 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).