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

C30H28N2O5 — CID 108576325

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

4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108576325) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 108576325
• Molecular Formula: C30H28N2O5
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.20
• IUPAC Name: 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(OC)cc2)cc1C(C)C
• InChI: InChI=1S/C30H28N2O5/c1-5-37-25-15-10-21(16-24(25)18(2)3)28(33)26-27(20-8-13-23(36-4)14-9-20)32(30(35)29(26)34)22-11-6-19(17-31)7-12-22/h6-16,18,27,33H,5H2,1-4H3/b28-26-
• InChIKey: YTYXTJXHDDSYFI-SGEDCAFJSA-N
• XLogP: 5.72
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.72
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 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108576325) is 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

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

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

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

The InChIKey is YTYXTJXHDDSYFI-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-5-37-25-15-10-21(16-24(25)18(2)3)28(33)26-27(20-8-13-23(36-4)14-9-20)32(30(35)29(26)34)22-11-6-19(17-31)7-12-22/h6-16,18,27,33H,5H2,1-4H3/b28-26-.

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

4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 496.56 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 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-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108576325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).