5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C29H28BrNO5 — CID 4697961

About 5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 4697961) has the molecular formula C29H28BrNO5 and a molecular weight of 550.45 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 4697961
• Molecular Formula: C29H28BrNO5
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.12
• IUPAC Name: 5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3cccc(C)c3)cc2)C1c1cccc(Br)c1
• InChI: InChI=1S/C29H28BrNO5/c1-19-6-3-7-20(16-19)18-36-24-12-10-21(11-13-24)27(32)25-26(22-8-4-9-23(30)17-22)31(14-5-15-35-2)29(34)28(25)33/h3-4,6-13,16-17,26,32H,5,14-15,18H2,1-2H3
• InChIKey: ARYRALYOUDZMSR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 4697961) is 5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3cccc(C)c3)cc2)C1c1cccc(Br)c1.

What is the InChIKey of 5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The InChIKey is ARYRALYOUDZMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrNO5/c1-19-6-3-7-20(16-19)18-36-24-12-10-21(11-13-24)27(32)25-26(22-8-4-9-23(30)17-22)31(14-5-15-35-2)29(34)28(25)33/h3-4,6-13,16-17,26,32H,5,14-15,18H2,1-2H3.

What are the key properties of 5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 550.45 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4697961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).