(4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C27H25ClN2O4 — CID 108600408

About (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108600408) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108600408
• Molecular Formula: C27H25ClN2O4
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.15
• IUPAC Name: (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H25ClN2O4/c1-17(2)16-34-22-9-5-20(6-10-22)25(31)23-24(19-3-7-21(28)8-4-19)30(27(33)26(23)32)15-18-11-13-29-14-12-18/h3-14,17,24,31H,15-16H2,1-2H3/b25-23+
• InChIKey: PVHIIJUVVFCAGC-WJTDDFOZSA-N
• XLogP: 5.39
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108600408) is (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(Cl)cc2)cc1.

What is the InChIKey of (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is PVHIIJUVVFCAGC-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-17(2)16-34-22-9-5-20(6-10-22)25(31)23-24(19-3-7-21(28)8-4-19)30(27(33)26(23)32)15-18-11-13-29-14-12-18/h3-14,17,24,31H,15-16H2,1-2H3/b25-23+.

What are the key properties of (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

(4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 476.96 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108600408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).