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

C32H35ClN2O3 — CID 108710794

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 108710794) has the molecular formula C32H35ClN2O3 and a molecular weight of 531.10 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108710794
• Molecular Formula: C32H35ClN2O3
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.23
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C32H35ClN2O3/c1-7-34(8-2)24-16-13-21(14-17-24)28-27(29(36)26-18-22(32(4,5)6)15-12-20(26)3)30(37)31(38)35(28)25-11-9-10-23(33)19-25/h9-19,28,36H,7-8H2,1-6H3/b29-27+
• InChIKey: WMSMLJIQIXHCNU-ORIPQNMZSA-N
• XLogP: 7.42
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione (CID 108710794) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2c2cccc(Cl)c2)cc1.

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

The InChIKey is WMSMLJIQIXHCNU-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H35ClN2O3/c1-7-34(8-2)24-16-13-21(14-17-24)28-27(29(36)26-18-22(32(4,5)6)15-12-20(26)3)30(37)31(38)35(28)25-11-9-10-23(33)19-25/h9-19,28,36H,7-8H2,1-6H3/b29-27+.

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 531.10 g/mol, XLogP of 7.42, 6 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-(3-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108710794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).