(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione

C32H33Cl2NO6 — CID 108718756

About (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108718756) has the molecular formula C32H33Cl2NO6 and a molecular weight of 598.52 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108718756
• Molecular Formula: C32H33Cl2NO6
• Molecular Weight: 598.52 g/mol
• Exact Mass: 597.17
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccccc1N1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H33Cl2NO6/c1-7-16-41-23-11-9-8-10-22(23)35-26(18-12-14-19(15-13-18)32(2,3)4)24(28(37)31(35)38)27(36)20-17-21(33)30(40-6)25(34)29(20)39-5/h8-15,17,26,36H,7,16H2,1-6H3/b27-24+
• InChIKey: YQMLVDCJXMIBOU-SOYKGTTHSA-N
• XLogP: 7.72
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.52
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (CID 108718756) is (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccccc1N1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is YQMLVDCJXMIBOU-SOYKGTTHSA-N. The full InChI is InChI=1S/C32H33Cl2NO6/c1-7-16-41-23-11-9-8-10-22(23)35-26(18-12-14-19(15-13-18)32(2,3)4)24(28(37)31(35)38)27(36)20-17-21(33)30(40-6)25(34)29(20)39-5/h8-15,17,26,36H,7,16H2,1-6H3/b27-24+.

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

(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 598.52 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108718756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).