(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C26H30BrNO6 — CID 108693487

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108693487) has the molecular formula C26H30BrNO6 and a molecular weight of 532.43 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108693487
• Molecular Formula: C26H30BrNO6
• Molecular Weight: 532.43 g/mol
• Exact Mass: 531.13
• IUPAC Name: (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2CCOC)ccc1OC(C)C
• InChI: InChI=1S/C26H30BrNO6/c1-6-33-21-14-17(8-10-20(21)34-15(2)3)23-22(25(30)26(31)28(23)11-12-32-5)24(29)18-7-9-19(27)16(4)13-18/h7-10,13-15,23,29H,6,11-12H2,1-5H3/b24-22-
• InChIKey: MCURCINWXQGUST-GYHWCHFESA-N
• XLogP: 5.01
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	5.01
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-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108693487) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2CCOC)ccc1OC(C)C.

What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The InChIKey is MCURCINWXQGUST-GYHWCHFESA-N. The full InChI is InChI=1S/C26H30BrNO6/c1-6-33-21-14-17(8-10-20(21)34-15(2)3)23-22(25(30)26(31)28(23)11-12-32-5)24(29)18-7-9-19(27)16(4)13-18/h7-10,13-15,23,29H,6,11-12H2,1-5H3/b24-22-.

What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 532.43 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108693487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).