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

C31H25FN2O4 — CID 45031265

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

(4Z)-5-(4-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 45031265) has the molecular formula C31H25FN2O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is (4Z)-5-(4-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 45031265
• Molecular Formula: C31H25FN2O4
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.18
• IUPAC Name: (4Z)-5-(4-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccncc4)C3c3ccc(F)cc3)cc2)c1
• InChI: InChI=1S/C31H25FN2O4/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/b29-27-
• InChIKey: LYQOJHXCNRMPKA-OHYPFYFLSA-N
• XLogP: 5.73
• 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	508.55
LogP ≤ 5	5.73
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-5-(4-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 45031265) is (4Z)-5-(4-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccncc4)C3c3ccc(F)cc3)cc2)c1.

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

The InChIKey is LYQOJHXCNRMPKA-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H25FN2O4/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/b29-27-.

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

(4Z)-5-(4-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 508.55 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 45031265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).