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

C30H32N2O5 — CID 108685958

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

(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108685958) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108685958
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCCCC4)cc3)C2c2ccc(C)o2)c1
• InChI: InChI=1S/C30H32N2O5/c1-3-18-36-24-9-7-8-21(19-24)28(33)26-27(25-15-10-20(2)37-25)32(30(35)29(26)34)23-13-11-22(12-14-23)31-16-5-4-6-17-31/h7-15,19,27,33H,3-6,16-18H2,1-2H3/b28-26-
• InChIKey: WYBDJJDJEYRQQP-SGEDCAFJSA-N
• XLogP: 5.99
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.99
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-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108685958) is (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCCCC4)cc3)C2c2ccc(C)o2)c1.

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

The InChIKey is WYBDJJDJEYRQQP-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-3-18-36-24-9-7-8-21(19-24)28(33)26-27(25-15-10-20(2)37-25)32(30(35)29(26)34)23-13-11-22(12-14-23)31-16-5-4-6-17-31/h7-15,19,27,33H,3-6,16-18H2,1-2H3/b28-26-.

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

(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 500.60 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108685958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).