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

C27H25NO4 — CID 46233561

IUPAC(4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)cc2)c1
InChIInChI=1S/C27H25NO4/c1-17-8-9-18(2)22(16-17)25(30)23-24(20-10-12-21(29)13-11-20)28(27(32)26(23)31)15-14-19-6-4-3-5-7-19/h3-13,16,24,29-30H,14-15H2,1-2H3/b25-23+/t24-/m1/s1
InChIKeyUQRNPNJCRYVGBY-SBXHHDGASA-N
MW427.50 g/mol
LogP4.67
Rot. Bonds5

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

(4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 46233561) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID46233561
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)cc2)c1
InChIInChI=1S/C27H25NO4/c1-17-8-9-18(2)22(16-17)25(30)23-24(20-10-12-21(29)13-11-20)28(27(32)26(23)31)15-14-19-6-4-3-5-7-19/h3-13,16,24,29-30H,14-15H2,1-2H3/b25-23+/t24-/m1/s1
InChIKeyUQRNPNJCRYVGBY-SBXHHDGASA-N
XLogP4.67
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.67
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'}

Analyze (4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 46233561) is (4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)cc2)c1.
What is the InChIKey of (4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is UQRNPNJCRYVGBY-SBXHHDGASA-N. The full InChI is InChI=1S/C27H25NO4/c1-17-8-9-18(2)22(16-17)25(30)23-24(20-10-12-21(29)13-11-20)28(27(32)26(23)31)15-14-19-6-4-3-5-7-19/h3-13,16,24,29-30H,14-15H2,1-2H3/b25-23+/t24-/m1/s1.
What are the key properties of (4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 427.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 46233561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).