(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C34H32N2O5 — CID 108723081

About (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723081) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723081
• Molecular Formula: C34H32N2O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.23
• IUPAC Name: (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OCc4ccccc4)cc3)C2c2ccccn2)cc1C(C)C
• InChI: InChI=1S/C34H32N2O5/c1-4-40-29-18-13-24(20-27(29)22(2)3)32(37)30-31(28-12-8-9-19-35-28)36(34(39)33(30)38)25-14-16-26(17-15-25)41-21-23-10-6-5-7-11-23/h5-20,22,31,37H,4,21H2,1-3H3/b32-30-
• InChIKey: XUKNFRFTKPGJDT-GCUVURNUSA-N
• XLogP: 6.81
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	6.81
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-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723081) is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OCc4ccccc4)cc3)C2c2ccccn2)cc1C(C)C.

What is the InChIKey of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is XUKNFRFTKPGJDT-GCUVURNUSA-N. The full InChI is InChI=1S/C34H32N2O5/c1-4-40-29-18-13-24(20-27(29)22(2)3)32(37)30-31(28-12-8-9-19-35-28)36(34(39)33(30)38)25-14-16-26(17-15-25)41-21-23-10-6-5-7-11-23/h5-20,22,31,37H,4,21H2,1-3H3/b32-30-.

What are the key properties of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 548.64 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).