(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione

C29H28BrNO6 — CID 108705218

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione (PubChem CID 108705218) has the molecular formula C29H28BrNO6 and a molecular weight of 566.45 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108705218
• Molecular Formula: C29H28BrNO6
• Molecular Weight: 566.45 g/mol
• Exact Mass: 565.11
• IUPAC Name: (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(OCc2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H28BrNO6/c1-18-4-6-19(7-5-18)17-37-22-11-8-20(9-12-22)26-25(28(33)29(34)31(26)14-15-35-2)27(32)21-10-13-24(36-3)23(30)16-21/h4-13,16,26,32H,14-15,17H2,1-3H3/b27-25-
• InChIKey: ILZSRCSXDFCXJA-RFBIWTDZSA-N
• XLogP: 5.41
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.45
LogP ≤ 5	5.41
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-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione (CID 108705218) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(OCc2ccc(C)cc2)cc1.

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

The InChIKey is ILZSRCSXDFCXJA-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28BrNO6/c1-18-4-6-19(7-5-18)17-37-22-11-8-20(9-12-22)26-25(28(33)29(34)31(26)14-15-35-2)27(32)21-10-13-24(36-3)23(30)16-21/h4-13,16,26,32H,14-15,17H2,1-3H3/b27-25-.

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

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione has a molecular weight of 566.45 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).