(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C26H25NO6 — CID 108607861

About (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108607861) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108607861
• Molecular Formula: C26H25NO6
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.17
• IUPAC Name: (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccco2)cc1
• InChI: InChI=1S/C26H25NO6/c1-4-31-19-11-7-17(8-12-19)24(28)22-23(21-6-5-15-32-21)27(26(30)25(22)29)18-9-13-20(14-10-18)33-16(2)3/h5-16,23,28H,4H2,1-3H3/b24-22-
• InChIKey: BFATWKONRXYVTM-GYHWCHFESA-N
• XLogP: 5.09
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	5.09
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 (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108607861) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccco2)cc1.

What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is BFATWKONRXYVTM-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25NO6/c1-4-31-19-11-7-17(8-12-19)24(28)22-23(21-6-5-15-32-21)27(26(30)25(22)29)18-9-13-20(14-10-18)33-16(2)3/h5-16,23,28H,4H2,1-3H3/b24-22-.

What are the key properties of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 447.49 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108607861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).