(4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C28H33FN2O6 — CID 98335662

About (4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98335662) has the molecular formula C28H33FN2O6 and a molecular weight of 512.58 g/mol. Its IUPAC name is (4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 98335662
• Molecular Formula: C28H33FN2O6
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.23
• IUPAC Name: (4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
• InChI: InChI=1S/C28H33FN2O6/c1-18(2)37-23-10-7-20(17-22(23)29)26(32)24-25(19-5-8-21(35-3)9-6-19)31(28(34)27(24)33)12-4-11-30-13-15-36-16-14-30/h5-10,17-18,25,32H,4,11-16H2,1-3H3/b26-24+/t25-/m1/s1
• InChIKey: GKYIFUMKOPEISX-NPJIAGGLSA-N
• XLogP: 3.77
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 98335662) is (4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.

What is the InChIKey of (4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is GKYIFUMKOPEISX-NPJIAGGLSA-N. The full InChI is InChI=1S/C28H33FN2O6/c1-18(2)37-23-10-7-20(17-22(23)29)26(32)24-25(19-5-8-21(35-3)9-6-19)31(28(34)27(24)33)12-4-11-30-13-15-36-16-14-30/h5-10,17-18,25,32H,4,11-16H2,1-3H3/b26-24+/t25-/m1/s1.

What are the key properties of (4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 512.58 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98335662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).