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

C39H39FN2O7 — CID 99667228

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

(5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 99667228) has the molecular formula C39H39FN2O7 and a molecular weight of 666.75 g/mol. Its IUPAC name is (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 99667228
• Molecular Formula: C39H39FN2O7
• Molecular Weight: 666.75 g/mol
• Exact Mass: 666.27
• IUPAC Name: (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1cc([C@H]2C(=C(O)c3ccc(OCc4ccc(F)cc4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1
• InChI: InChI=1S/C39H39FN2O7/c1-46-34-24-30(12-17-33(34)49-26-27-6-3-2-4-7-27)36-35(38(44)39(45)42(36)19-5-18-41-20-22-47-23-21-41)37(43)29-10-15-32(16-11-29)48-25-28-8-13-31(40)14-9-28/h2-4,6-17,24,36,43H,5,18-23,25-26H2,1H3/t36-/m0/s1
• InChIKey: ODWMEXVAYDCSGY-BHVANESWSA-N
• XLogP: 6.14
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	6.14
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 (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 99667228) is (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1cc([C@H]2C(=C(O)c3ccc(OCc4ccc(F)cc4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1.

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

The InChIKey is ODWMEXVAYDCSGY-BHVANESWSA-N. The full InChI is InChI=1S/C39H39FN2O7/c1-46-34-24-30(12-17-33(34)49-26-27-6-3-2-4-7-27)36-35(38(44)39(45)42(36)19-5-18-41-20-22-47-23-21-41)37(43)29-10-15-32(16-11-29)48-25-28-8-13-31(40)14-9-28/h2-4,6-17,24,36,43H,5,18-23,25-26H2,1H3/t36-/m0/s1.

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

(5S)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 666.75 g/mol, XLogP of 6.14, 13 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]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 99667228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).