(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C36H42N2O5 — CID 6190690

About (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6190690) has the molecular formula C36H42N2O5 and a molecular weight of 582.74 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 6190690
• Molecular Formula: C36H42N2O5
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.31
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)C3c3ccc(C(C)(C)C)cc3)cc2)c1
• InChI: InChI=1S/C36H42N2O5/c1-25-7-5-8-26(23-25)24-43-30-15-11-28(12-16-30)33(39)31-32(27-9-13-29(14-10-27)36(2,3)4)38(35(41)34(31)40)18-6-17-37-19-21-42-22-20-37/h5,7-16,23,32,39H,6,17-22,24H2,1-4H3/b33-31+
• InChIKey: HRYOFTZXLCMKEE-QOSDPKFLSA-N
• XLogP: 6.02
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	6.02
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)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 6190690) is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)C3c3ccc(C(C)(C)C)cc3)cc2)c1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is HRYOFTZXLCMKEE-QOSDPKFLSA-N. The full InChI is InChI=1S/C36H42N2O5/c1-25-7-5-8-26(23-25)24-43-30-15-11-28(12-16-30)33(39)31-32(27-9-13-29(14-10-27)36(2,3)4)38(35(41)34(31)40)18-6-17-37-19-21-42-22-20-37/h5,7-16,23,32,39H,6,17-22,24H2,1-4H3/b33-31+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 582.74 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6190690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).