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

C29H35FN2O7 — CID 98335445

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

(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98335445) has the molecular formula C29H35FN2O7 and a molecular weight of 542.60 g/mol. Its IUPAC name is (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 98335445
• Molecular Formula: C29H35FN2O7
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.24
• IUPAC Name: (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-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)cc1OC
• InChI: InChI=1S/C29H35FN2O7/c1-18(2)39-22-8-7-20(16-21(22)30)27(33)25-26(19-6-9-23(36-3)24(17-19)37-4)32(29(35)28(25)34)11-5-10-31-12-14-38-15-13-31/h6-9,16-18,26,33H,5,10-15H2,1-4H3/b27-25+/t26-/m0/s1
• InChIKey: IBUVQYXJDFOMGJ-CZNAVJSXSA-N
• XLogP: 3.77
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 98335445) is (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-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)cc1OC.

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

The InChIKey is IBUVQYXJDFOMGJ-CZNAVJSXSA-N. The full InChI is InChI=1S/C29H35FN2O7/c1-18(2)39-22-8-7-20(16-21(22)30)27(33)25-26(19-6-9-23(36-3)24(17-19)37-4)32(29(35)28(25)34)11-5-10-31-12-14-38-15-13-31/h6-9,16-18,26,33H,5,10-15H2,1-4H3/b27-25+/t26-/m0/s1.

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

(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 542.60 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98335445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).