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

C32H31N3O6 — CID 98314739

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

(4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98314739) has the molecular formula C32H31N3O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is (4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 98314739
• Molecular Formula: C32H31N3O6
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.22
• IUPAC Name: (4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCn2ccnc2)ccc1O
• InChI: InChI=1S/C32H31N3O6/c1-21-6-3-4-7-24(21)19-41-25-11-8-22(9-12-25)30(37)28-29(23-10-13-26(36)27(18-23)40-2)35(32(39)31(28)38)16-5-15-34-17-14-33-20-34/h3-4,6-14,17-18,20,29,36-37H,5,15-16,19H2,1-2H3/b30-28+/t29-/m1/s1
• InChIKey: SCGAYXIVCDDQSU-WGGXKBPPSA-N
• XLogP: 5.00
• TPSA: 114.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	5.00
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 (4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 98314739) is (4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCn2ccnc2)ccc1O.

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

The InChIKey is SCGAYXIVCDDQSU-WGGXKBPPSA-N. The full InChI is InChI=1S/C32H31N3O6/c1-21-6-3-4-7-24(21)19-41-25-11-8-22(9-12-25)30(37)28-29(23-10-13-26(36)27(18-23)40-2)35(32(39)31(28)38)16-5-15-34-17-14-33-20-34/h3-4,6-14,17-18,20,29,36-37H,5,15-16,19H2,1-2H3/b30-28+/t29-/m1/s1.

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

(4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 553.62 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98314739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).