(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C33H37NO5 — CID 108666254

About (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108666254) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108666254
• Molecular Formula: C33H37NO5
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.27
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(/O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C33H37NO5/c1-32(2,3)22-13-15-23(16-14-22)34-28(20-10-9-11-24(18-20)38-7)27(30(36)31(34)37)29(35)21-12-17-26(39-8)25(19-21)33(4,5)6/h9-19,28,35H,1-8H3/b29-27-
• InChIKey: SRDLPDVTJYEXRO-OHYPFYFLSA-N
• XLogP: 6.93
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	6.93
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 (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108666254) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is SRDLPDVTJYEXRO-OHYPFYFLSA-N. The full InChI is InChI=1S/C33H37NO5/c1-32(2,3)22-13-15-23(16-14-22)34-28(20-10-9-11-24(18-20)38-7)27(30(36)31(34)37)29(35)21-12-17-26(39-8)25(19-21)33(4,5)6/h9-19,28,35H,1-8H3/b29-27-.

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

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 527.66 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108666254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).