(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C28H25F2NO6 — CID 108705396

About (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108705396) has the molecular formula C28H25F2NO6 and a molecular weight of 509.51 g/mol. Its IUPAC name is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108705396
• Molecular Formula: C28H25F2NO6
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.16
• IUPAC Name: (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H25F2NO6/c1-35-14-13-31-25(18-5-10-21(11-6-18)37-16-17-3-7-19(29)8-4-17)24(27(33)28(31)34)26(32)22-15-20(30)9-12-23(22)36-2/h3-12,15,25,32H,13-14,16H2,1-2H3/b26-24+
• InChIKey: KSAZDBHVXWPBTN-SHHOIMCASA-N
• XLogP: 4.62
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	4.62
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108705396) is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(OCc2ccc(F)cc2)cc1.

What is the InChIKey of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The InChIKey is KSAZDBHVXWPBTN-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25F2NO6/c1-35-14-13-31-25(18-5-10-21(11-6-18)37-16-17-3-7-19(29)8-4-17)24(27(33)28(31)34)26(32)22-15-20(30)9-12-23(22)36-2/h3-12,15,25,32H,13-14,16H2,1-2H3/b26-24+.

What are the key properties of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 509.51 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108705396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).