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

C32H35ClN2O4 — CID 108710650

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 108710650) has the molecular formula C32H35ClN2O4 and a molecular weight of 547.10 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108710650
• Molecular Formula: C32H35ClN2O4
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.23
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3OC)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C32H35ClN2O4/c1-7-34(8-2)23-14-9-20(10-15-23)28-27(30(37)31(38)35(28)24-16-12-22(33)13-17-24)29(36)25-19-21(32(3,4)5)11-18-26(25)39-6/h9-19,28,36H,7-8H2,1-6H3/b29-27+
• InChIKey: KPWLALMNZLZGIK-ORIPQNMZSA-N
• XLogP: 7.12
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	7.12
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)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione (CID 108710650) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3OC)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1.

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

The InChIKey is KPWLALMNZLZGIK-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H35ClN2O4/c1-7-34(8-2)23-14-9-20(10-15-23)28-27(30(37)31(38)35(28)24-16-12-22(33)13-17-24)29(36)25-19-21(32(3,4)5)11-18-26(25)39-6/h9-19,28,36H,7-8H2,1-6H3/b29-27+.

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 547.10 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108710650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).