(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C29H30N2O5 — CID 108588810

About (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108588810) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108588810
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)(C)C)c3)C2c2ccccn2)c1
• InChI: InChI=1S/C29H30N2O5/c1-6-36-20-11-9-10-19(17-20)31-25(22-12-7-8-15-30-22)24(27(33)28(31)34)26(32)18-13-14-23(35-5)21(16-18)29(2,3)4/h7-17,25,32H,6H2,1-5H3/b26-24-
• InChIKey: VIOPXZWYFICMHR-LCUIJRPUSA-N
• XLogP: 5.41
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.41
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-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108588810) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)(C)C)c3)C2c2ccccn2)c1.

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

The InChIKey is VIOPXZWYFICMHR-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-6-36-20-11-9-10-19(17-20)31-25(22-12-7-8-15-30-22)24(27(33)28(31)34)26(32)18-13-14-23(35-5)21(16-18)29(2,3)4/h7-17,25,32H,6H2,1-5H3/b26-24-.

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

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 486.57 g/mol, XLogP of 5.41, 6 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-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).