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

C30H32N2O5 — CID 108590887

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

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108590887) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108590887
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccc3OC)C2c2cccnc2)cc1C(C)(C)C
• InChI: InChI=1S/C30H32N2O5/c1-6-37-24-14-13-19(16-22(24)30(2,3)4)27(33)25-26(20-11-9-15-31-17-20)32(29(35)28(25)34)18-21-10-7-8-12-23(21)36-5/h7-17,26,33H,6,18H2,1-5H3/b27-25-
• InChIKey: ZPZFINNJQUUNQY-RFBIWTDZSA-N
• XLogP: 5.41
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
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-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108590887) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccc3OC)C2c2cccnc2)cc1C(C)(C)C.

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

The InChIKey is ZPZFINNJQUUNQY-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-6-37-24-14-13-19(16-22(24)30(2,3)4)27(33)25-26(20-11-9-15-31-17-20)32(29(35)28(25)34)18-21-10-7-8-12-23(21)36-5/h7-17,26,33H,6,18H2,1-5H3/b27-25-.

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

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 500.60 g/mol, XLogP of 5.41, 7 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-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).