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

C36H42N2O5 — CID 4698978

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

5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4698978) has the molecular formula C36H42N2O5 and a molecular weight of 582.74 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 4698978
• Molecular Formula: C36H42N2O5
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.31
• IUPAC Name: 5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C36H42N2O5/c1-25-8-5-6-9-28(25)24-43-30-16-12-27(13-17-30)33(39)31-32(26-10-14-29(15-11-26)36(2,3)4)38(35(41)34(31)40)19-7-18-37-20-22-42-23-21-37/h5-6,8-17,32,39H,7,18-24H2,1-4H3
• InChIKey: PANABFACSNKYPN-UHFFFAOYSA-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 5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 4698978) is 5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C(C)(C)C)cc2)cc1.

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

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

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

5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(2-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 5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).