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

C34H35N3O7 — CID 4699111

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4699111) has the molecular formula C34H35N3O7 and a molecular weight of 597.67 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4699111
• Molecular Formula: C34H35N3O7
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.25
• IUPAC Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC
• InChI: InChI=1S/C34H35N3O7/c1-22-8-5-6-9-24(22)20-44-26-12-10-23(11-13-26)31(38)29-30(25-18-27(41-2)33(43-4)28(19-25)42-3)37(34(40)32(29)39)16-7-15-36-17-14-35-21-36/h5-6,8-14,17-19,21,30,38H,7,15-16,20H2,1-4H3
• InChIKey: WRJRZKRTDKNRBZ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 112.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 4699111) is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC.

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

The InChIKey is WRJRZKRTDKNRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O7/c1-22-8-5-6-9-24(22)20-44-26-12-10-23(11-13-26)31(38)29-30(25-18-27(41-2)33(43-4)28(19-25)42-3)37(34(40)32(29)39)16-7-15-36-17-14-35-21-36/h5-6,8-14,17-19,21,30,38H,7,15-16,20H2,1-4H3.

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 597.67 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4699111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).