(4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C28H33NO5 — CID 108617343

About (4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108617343) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108617343
• Molecular Formula: C28H33NO5
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.24
• IUPAC Name: (4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(O)cc2)cc1C(C)C
• InChI: InChI=1S/C28H33NO5/c1-4-34-23-15-12-19(16-22(23)17(2)3)26(31)24-25(18-10-13-21(30)14-11-18)29(28(33)27(24)32)20-8-6-5-7-9-20/h10-17,20,25,30-31H,4-9H2,1-3H3/b26-24-
• InChIKey: QQRZOPRJAQTBCI-LCUIJRPUSA-N
• XLogP: 5.67
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.57
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108617343) is (4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(O)cc2)cc1C(C)C.

What is the InChIKey of (4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is QQRZOPRJAQTBCI-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H33NO5/c1-4-34-23-15-12-19(16-22(23)17(2)3)26(31)24-25(18-10-13-21(30)14-11-18)29(28(33)27(24)32)20-8-6-5-7-9-20/h10-17,20,25,30-31H,4-9H2,1-3H3/b26-24-.

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

(4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 463.57 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108617343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).