(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione

C28H28N2O5 — CID 108685944

About (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108685944) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108685944
• Molecular Formula: C28H28N2O5
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.20
• IUPAC Name: (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(N3CCCCC3)cc2)C1c1ccc(C)o1
• InChI: InChI=1S/C28H28N2O5/c1-18-10-15-23(35-18)25-24(26(31)21-8-4-5-9-22(21)34-2)27(32)28(33)30(25)20-13-11-19(12-14-20)29-16-6-3-7-17-29/h4-5,8-15,25,31H,3,6-7,16-17H2,1-2H3/b26-24-
• InChIKey: OEBYEDAFVUQAQG-LCUIJRPUSA-N
• XLogP: 5.21
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108685944) is (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(N3CCCCC3)cc2)C1c1ccc(C)o1.

What is the InChIKey of (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is OEBYEDAFVUQAQG-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-18-10-15-23(35-18)25-24(26(31)21-8-4-5-9-22(21)34-2)27(32)28(33)30(25)20-13-11-19(12-14-20)29-16-6-3-7-17-29/h4-5,8-15,25,31H,3,6-7,16-17H2,1-2H3/b26-24-.

What are the key properties of (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 472.54 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108685944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).