(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione

C32H34ClNO5 — CID 108719472

About (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108719472) has the molecular formula C32H34ClNO5 and a molecular weight of 548.08 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108719472
• Molecular Formula: C32H34ClNO5
• Molecular Weight: 548.08 g/mol
• Exact Mass: 547.21
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(OCC)ccc3Cl)C2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C32H34ClNO5/c1-6-38-23-14-8-20(9-15-23)19-34-28(21-10-12-22(13-11-21)32(3,4)5)27(30(36)31(34)37)29(35)25-18-24(39-7-2)16-17-26(25)33/h8-18,28,35H,6-7,19H2,1-5H3/b29-27+
• InChIKey: LKIXWOUHWLRDHM-ORIPQNMZSA-N
• XLogP: 7.06
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.08
LogP ≤ 5	7.06
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-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108719472) is (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(OCC)ccc3Cl)C2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is LKIXWOUHWLRDHM-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H34ClNO5/c1-6-38-23-14-8-20(9-15-23)19-34-28(21-10-12-22(13-11-21)32(3,4)5)27(30(36)31(34)37)29(35)25-18-24(39-7-2)16-17-26(25)33/h8-18,28,35H,6-7,19H2,1-5H3/b29-27+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 548.08 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).