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

C31H33NO6 — CID 108719225

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

(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108719225) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108719225
• Molecular Formula: C31H33NO6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(OC)c3)C2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C31H33NO6/c1-31(2,3)22-12-9-20(10-13-22)27-26(28(33)21-11-16-24(37-5)25(17-21)38-6)29(34)30(35)32(27)18-19-7-14-23(36-4)15-8-19/h7-17,27,33H,18H2,1-6H3/b28-26-
• InChIKey: LBIFQVVVNJTUJX-SGEDCAFJSA-N
• XLogP: 5.63
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.63
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)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108719225) is (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(OC)c3)C2c2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is LBIFQVVVNJTUJX-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H33NO6/c1-31(2,3)22-12-9-20(10-13-22)27-26(28(33)21-11-16-24(37-5)25(17-21)38-6)29(34)30(35)32(27)18-19-7-14-23(36-4)15-8-19/h7-17,27,33H,18H2,1-6H3/b28-26-.

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

(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 515.61 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).