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

C31H25BrN2O4 — CID 6191305

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

(4E)-5-(3-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6191305) has the molecular formula C31H25BrN2O4 and a molecular weight of 569.46 g/mol. Its IUPAC name is (4E)-5-(3-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 6191305
• Molecular Formula: C31H25BrN2O4
• Molecular Weight: 569.46 g/mol
• Exact Mass: 568.10
• IUPAC Name: (4E)-5-(3-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2cccc(Br)c2)cc1
• InChI: InChI=1S/C31H25BrN2O4/c1-20-5-2-3-6-24(20)19-38-26-11-9-22(10-12-26)29(35)27-28(23-7-4-8-25(32)17-23)34(31(37)30(27)36)18-21-13-15-33-16-14-21/h2-17,28,35H,18-19H2,1H3/b29-27+
• InChIKey: UUWSTDFYDUCOEN-ORIPQNMZSA-N
• XLogP: 6.35
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.46
LogP ≤ 5	6.35
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 6191305) is (4E)-5-(3-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2cccc(Br)c2)cc1.

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

The InChIKey is UUWSTDFYDUCOEN-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H25BrN2O4/c1-20-5-2-3-6-24(20)19-38-26-11-9-22(10-12-26)29(35)27-28(23-7-4-8-25(32)17-23)34(31(37)30(27)36)18-21-13-15-33-16-14-21/h2-17,28,35H,18-19H2,1H3/b29-27+.

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

(4E)-5-(3-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 569.46 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6191305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).