4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione

C31H29N3O4 — CID 3750512

About 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 3750512) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 3750512
• Molecular Formula: C31H29N3O4
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.22
• IUPAC Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccccc2)cc1
• InChI: InChI=1S/C31H29N3O4/c1-22-8-5-6-11-25(22)20-38-26-14-12-24(13-15-26)29(35)27-28(23-9-3-2-4-10-23)34(31(37)30(27)36)18-7-17-33-19-16-32-21-33/h2-6,8-16,19,21,28,35H,7,17-18,20H2,1H3
• InChIKey: PNYUCUFISDPCLT-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.28
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 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione (CID 3750512) is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccccc2)cc1.

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

The InChIKey is PNYUCUFISDPCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-22-8-5-6-11-25(22)20-38-26-14-12-24(13-15-26)29(35)27-28(23-9-3-2-4-10-23)34(31(37)30(27)36)18-7-17-33-19-16-32-21-33/h2-6,8-16,19,21,28,35H,7,17-18,20H2,1H3.

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 507.59 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 3750512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).