4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C29H26N2O5 — CID 108582982

About 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108582982) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 108582982
• Molecular Formula: C29H26N2O5
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.18
• IUPAC Name: 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(O)cc2)cc1C(C)C
• InChI: InChI=1S/C29H26N2O5/c1-4-36-24-14-9-20(15-23(24)17(2)3)27(33)25-26(19-7-12-22(32)13-8-19)31(29(35)28(25)34)21-10-5-18(16-30)6-11-21/h5-15,17,26,32-33H,4H2,1-3H3/b27-25-
• InChIKey: KEURSKFNBJLRNM-RFBIWTDZSA-N
• XLogP: 5.41
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108582982) is 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(O)cc2)cc1C(C)C.

What is the InChIKey of 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The InChIKey is KEURSKFNBJLRNM-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-4-36-24-14-9-20(15-23(24)17(2)3)27(33)25-26(19-7-12-22(32)13-8-19)31(29(35)28(25)34)21-10-5-18(16-30)6-11-21/h5-15,17,26,32-33H,4H2,1-3H3/b27-25-.

What are the key properties of 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?

4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 482.54 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108582982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).