(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione

C33H37NO6 — CID 108683082

About (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108683082) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108683082
• Molecular Formula: C33H37NO6
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.26
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)c(OC)c3)C2c2ccc(CC)cc2)cc1C(C)(C)C
• InChI: InChI=1S/C33H37NO6/c1-8-20-10-12-21(13-11-20)29-28(30(35)22-14-16-25(40-9-2)24(18-22)33(3,4)5)31(36)32(37)34(29)23-15-17-26(38-6)27(19-23)39-7/h10-19,29,35H,8-9H2,1-7H3/b30-28-
• InChIKey: TYKZSQJNGGXEGF-HYOGKJQXSA-N
• XLogP: 6.59
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	6.59
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 (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108683082) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)c(OC)c3)C2c2ccc(CC)cc2)cc1C(C)(C)C.

What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

The InChIKey is TYKZSQJNGGXEGF-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H37NO6/c1-8-20-10-12-21(13-11-20)29-28(30(35)22-14-16-25(40-9-2)24(18-22)33(3,4)5)31(36)32(37)34(29)23-15-17-26(38-6)27(19-23)39-7/h10-19,29,35H,8-9H2,1-7H3/b30-28-.

What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 543.66 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108683082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).