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

C37H33N3O5 — CID 4698189

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

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4698189) has the molecular formula C37H33N3O5 and a molecular weight of 599.69 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4698189
• Molecular Formula: C37H33N3O5
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.24
• IUPAC Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(CCCn4ccnc4)C3c3cccc(Oc4ccccc4)c3)cc2)c1
• InChI: InChI=1S/C37H33N3O5/c1-26-8-5-9-27(22-26)24-44-30-16-14-28(15-17-30)35(41)33-34(29-10-6-13-32(23-29)45-31-11-3-2-4-12-31)40(37(43)36(33)42)20-7-19-39-21-18-38-25-39/h2-6,8-18,21-23,25,34,41H,7,19-20,24H2,1H3
• InChIKey: AHECOAXDBYNLJQ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 4698189) is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(CCCn4ccnc4)C3c3cccc(Oc4ccccc4)c3)cc2)c1.

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

The InChIKey is AHECOAXDBYNLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O5/c1-26-8-5-9-27(22-26)24-44-30-16-14-28(15-17-30)35(41)33-34(29-10-6-13-32(23-29)45-31-11-3-2-4-12-31)40(37(43)36(33)42)20-7-19-39-21-18-38-25-39/h2-6,8-18,21-23,25,34,41H,7,19-20,24H2,1H3.

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

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 599.69 g/mol, XLogP of 7.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).