(5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C31H30FN3O7 — CID 98128488

About (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98128488) has the molecular formula C31H30FN3O7 and a molecular weight of 575.59 g/mol. Its IUPAC name is (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 98128488
• Molecular Formula: C31H30FN3O7
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.21
• IUPAC Name: (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C31H30FN3O7/c32-24-8-2-21(3-9-24)20-42-26-12-6-23(7-13-26)29(36)27-28(22-4-10-25(11-5-22)35(39)40)34(31(38)30(27)37)15-1-14-33-16-18-41-19-17-33/h2-13,28,36H,1,14-20H2/t28-/m0/s1
• InChIKey: MQMPLKFTONXRPW-NDEPHWFRSA-N
• XLogP: 4.46
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	4.46
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98128488) is (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(OCc2ccc(F)cc2)cc1.

What is the InChIKey of (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is MQMPLKFTONXRPW-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30FN3O7/c32-24-8-2-21(3-9-24)20-42-26-12-6-23(7-13-26)29(36)27-28(22-4-10-25(11-5-22)35(39)40)34(31(38)30(27)37)15-1-14-33-16-18-41-19-17-33/h2-13,28,36H,1,14-20H2/t28-/m0/s1.

What are the key properties of (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

(5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 575.59 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98128488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).