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

C32H33IN2O5 — CID 4699503

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4699503) has the molecular formula C32H33IN2O5 and a molecular weight of 652.53 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 4699503
• Molecular Formula: C32H33IN2O5
• Molecular Weight: 652.53 g/mol
• Exact Mass: 652.14
• IUPAC Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(I)cc2)cc1
• InChI: InChI=1S/C32H33IN2O5/c1-22-5-2-3-6-25(22)21-40-27-13-9-24(10-14-27)30(36)28-29(23-7-11-26(33)12-8-23)35(32(38)31(28)37)16-4-15-34-17-19-39-20-18-34/h2-3,5-14,29,36H,4,15-21H2,1H3
• InChIKey: KBQJDCHOMNDLSY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.53
LogP ≤ 5	5.32
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': 'iodine', '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]-5-(4-iodophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 4699503) is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(I)cc2)cc1.

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

The InChIKey is KBQJDCHOMNDLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33IN2O5/c1-22-5-2-3-6-25(22)21-40-27-13-9-24(10-14-27)30(36)28-29(23-7-11-26(33)12-8-23)35(32(38)31(28)37)16-4-15-34-17-19-39-20-18-34/h2-3,5-14,29,36H,4,15-21H2,1H3.

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 652.53 g/mol, XLogP of 5.32, 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]-5-(4-iodophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4699503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).