(4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C29H31NO6 — CID 108608941

About (4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108608941) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is (4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108608941
• Molecular Formula: C29H31NO6
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.22
• IUPAC Name: (4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C(C)C)c3)C2c2ccc(C)o2)c1
• InChI: InChI=1S/C29H31NO6/c1-6-34-21-10-8-9-20(16-21)30-26(24-13-11-18(5)36-24)25(28(32)29(30)33)27(31)19-12-14-23(35-7-2)22(15-19)17(3)4/h8-17,26,31H,6-7H2,1-5H3/b27-25-
• InChIKey: WTOIKTKDQLQYKP-RFBIWTDZSA-N
• XLogP: 6.14
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	6.14
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)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108608941) is (4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C(C)C)c3)C2c2ccc(C)o2)c1.

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

The InChIKey is WTOIKTKDQLQYKP-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H31NO6/c1-6-34-21-10-8-9-20(16-21)30-26(24-13-11-18(5)36-24)25(28(32)29(30)33)27(31)19-12-14-23(35-7-2)22(15-19)17(3)4/h8-17,26,31H,6-7H2,1-5H3/b27-25-.

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

(4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 489.57 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108608941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).