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

C30H38N2O5 — CID 3678704

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

5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 3678704) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 3678704
• Molecular Formula: C30H38N2O5
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C(C)(C)C)cc2)cc1C
• InChI: InChI=1S/C30H38N2O5/c1-20-19-22(9-12-24(20)36-5)27(33)25-26(21-7-10-23(11-8-21)30(2,3)4)32(29(35)28(25)34)14-6-13-31-15-17-37-18-16-31/h7-12,19,26,33H,6,13-18H2,1-5H3
• InChIKey: ZKPFEESLSCHYPL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	4.45
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-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 3678704) is 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C(C)(C)C)cc2)cc1C.

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

The InChIKey is ZKPFEESLSCHYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-20-19-22(9-12-24(20)36-5)27(33)25-26(21-7-10-23(11-8-21)30(2,3)4)32(29(35)28(25)34)14-6-13-31-15-17-37-18-16-31/h7-12,19,26,33H,6,13-18H2,1-5H3.

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

5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 506.64 g/mol, XLogP of 4.45, 7 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-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3678704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).