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

C34H38ClNO4 — CID 108718071

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

(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108718071) has the molecular formula C34H38ClNO4 and a molecular weight of 560.13 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108718071
• Molecular Formula: C34H38ClNO4
• Molecular Weight: 560.13 g/mol
• Exact Mass: 559.25
• IUPAC Name: (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3C)C2c2ccc(C(C)(C)C)cc2)cc1C(C)(C)C
• InChI: InChI=1S/C34H38ClNO4/c1-9-40-27-18-15-22(19-24(27)34(6,7)8)30(37)28-29(21-13-16-23(17-14-21)33(3,4)5)36(32(39)31(28)38)26-12-10-11-25(35)20(26)2/h10-19,29,37H,9H2,1-8H3/b30-28+
• InChIKey: NFNMOBXUBHZQHN-SJCQXOIGSA-N
• XLogP: 8.27
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.13
LogP ≤ 5	8.27
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-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)pyrrolidine-2,3-dione (CID 108718071) is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3C)C2c2ccc(C(C)(C)C)cc2)cc1C(C)(C)C.

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

The InChIKey is NFNMOBXUBHZQHN-SJCQXOIGSA-N. The full InChI is InChI=1S/C34H38ClNO4/c1-9-40-27-18-15-22(19-24(27)34(6,7)8)30(37)28-29(21-13-16-23(17-14-21)33(3,4)5)36(32(39)31(28)38)26-12-10-11-25(35)20(26)2/h10-19,29,37H,9H2,1-8H3/b30-28+.

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

(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 560.13 g/mol, XLogP of 8.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108718071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).