(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione

C30H30N2O4 — CID 108677764

About (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108677764) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108677764
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(N3CCCCC3)cc2)C1c1ccccc1
• InChI: InChI=1S/C30H30N2O4/c1-20-11-16-25(36-2)24(19-20)28(33)26-27(21-9-5-3-6-10-21)32(30(35)29(26)34)23-14-12-22(13-15-23)31-17-7-4-8-18-31/h3,5-6,9-16,19,27,33H,4,7-8,17-18H2,1-2H3/b28-26+
• InChIKey: JRMWZLKJYPOJHQ-BYCLXTJYSA-N
• XLogP: 5.62
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108677764) is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(N3CCCCC3)cc2)C1c1ccccc1.

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

The InChIKey is JRMWZLKJYPOJHQ-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-20-11-16-25(36-2)24(19-20)28(33)26-27(21-9-5-3-6-10-21)32(30(35)29(26)34)23-14-12-22(13-15-23)31-17-7-4-8-18-31/h3,5-6,9-16,19,27,33H,4,7-8,17-18H2,1-2H3/b28-26+.

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

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 482.58 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108677764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).