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

C31H25IN2O4 — CID 4698600

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

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4698600) has the molecular formula C31H25IN2O4 and a molecular weight of 616.46 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 4698600
• Molecular Formula: C31H25IN2O4
• Molecular Weight: 616.46 g/mol
• Exact Mass: 616.09
• IUPAC Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(Cc4ccncc4)C3c3ccc(I)cc3)cc2)c1
• InChI: InChI=1S/C31H25IN2O4/c1-20-3-2-4-22(17-20)19-38-26-11-7-24(8-12-26)29(35)27-28(23-5-9-25(32)10-6-23)34(31(37)30(27)36)18-21-13-15-33-16-14-21/h2-17,28,35H,18-19H2,1H3
• InChIKey: PTIFVZSMOUKJIH-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.46
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 4698600) is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(Cc4ccncc4)C3c3ccc(I)cc3)cc2)c1.

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

The InChIKey is PTIFVZSMOUKJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25IN2O4/c1-20-3-2-4-22(17-20)19-38-26-11-7-24(8-12-26)29(35)27-28(23-5-9-25(32)10-6-23)34(31(37)30(27)36)18-21-13-15-33-16-14-21/h2-17,28,35H,18-19H2,1H3.

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

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 616.46 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).