(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

C29H36N2O3 — CID 108616066

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 108616066) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108616066
• Molecular Formula: C29H36N2O3
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.27
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCC2)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C29H36N2O3/c1-18-11-14-20(29(2,3)4)17-23(18)26(32)24-25(19-12-15-21(16-13-19)30(5)6)31(28(34)27(24)33)22-9-7-8-10-22/h11-17,22,25,32H,7-10H2,1-6H3/b26-24+
• InChIKey: SVHCEMBSGQXNND-SHHOIMCASA-N
• XLogP: 5.72
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (CID 108616066) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCC2)C1c1ccc(N(C)C)cc1.

What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The InChIKey is SVHCEMBSGQXNND-SHHOIMCASA-N. The full InChI is InChI=1S/C29H36N2O3/c1-18-11-14-20(29(2,3)4)17-23(18)26(32)24-25(19-12-15-21(16-13-19)30(5)6)31(28(34)27(24)33)22-9-7-8-10-22/h11-17,22,25,32H,7-10H2,1-6H3/b26-24+.

What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 460.62 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108616066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).