5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C33H35BrN2O7 — CID 4699372

About 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4699372) has the molecular formula C33H35BrN2O7 and a molecular weight of 651.55 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 4699372
• Molecular Formula: C33H35BrN2O7
• Molecular Weight: 651.55 g/mol
• Exact Mass: 650.16
• IUPAC Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O
• InChI: InChI=1S/C33H35BrN2O7/c1-21-6-3-4-7-23(21)20-43-25-10-8-22(9-11-25)30(37)28-29(24-18-26(34)31(38)27(19-24)41-2)36(33(40)32(28)39)13-5-12-35-14-16-42-17-15-35/h3-4,6-11,18-19,29,37-38H,5,12-17,20H2,1-2H3
• InChIKey: VUWDOZUIVVSLLU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 4699372) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O.

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

The InChIKey is VUWDOZUIVVSLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BrN2O7/c1-21-6-3-4-7-23(21)20-43-25-10-8-22(9-11-25)30(37)28-29(24-18-26(34)31(38)27(19-24)41-2)36(33(40)32(28)39)13-5-12-35-14-16-42-17-15-35/h3-4,6-11,18-19,29,37-38H,5,12-17,20H2,1-2H3.

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 651.55 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4699372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).