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

C26H25NO5 — CID 108658225

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

(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108658225) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108658225
• Molecular Formula: C26H25NO5
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.17
• IUPAC Name: (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(C)o2)c1
• InChI: InChI=1S/C26H25NO5/c1-4-13-31-20-10-6-8-18(15-20)24(28)22-23(21-12-11-17(3)32-21)27(26(30)25(22)29)19-9-5-7-16(2)14-19/h5-12,14-15,23,28H,4,13H2,1-3H3/b24-22-
• InChIKey: BQDLJSHKWKWQMK-GYHWCHFESA-N
• XLogP: 5.31
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108658225) is (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(C)o2)c1.

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

The InChIKey is BQDLJSHKWKWQMK-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25NO5/c1-4-13-31-20-10-6-8-18(15-20)24(28)22-23(21-12-11-17(3)32-21)27(26(30)25(22)29)19-9-5-7-16(2)14-19/h5-12,14-15,23,28H,4,13H2,1-3H3/b24-22-.

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

(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 431.49 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108658225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).