(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C29H28FNO6 — CID 108703359

About (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108703359) has the molecular formula C29H28FNO6 and a molecular weight of 505.54 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108703359
• Molecular Formula: C29H28FNO6
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.19
• IUPAC Name: (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2cccc(OCc3ccc(F)cc3)c2)cc1
• InChI: InChI=1S/C29H28FNO6/c1-3-36-23-13-9-20(10-14-23)27(32)25-26(31(15-16-35-2)29(34)28(25)33)21-5-4-6-24(17-21)37-18-19-7-11-22(30)12-8-19/h4-14,17,26,32H,3,15-16,18H2,1-2H3/b27-25-
• InChIKey: FBQQDBPERFDHJI-RFBIWTDZSA-N
• XLogP: 4.87
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	4.87
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-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108703359) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2cccc(OCc3ccc(F)cc3)c2)cc1.

What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The InChIKey is FBQQDBPERFDHJI-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28FNO6/c1-3-36-23-13-9-20(10-14-23)27(32)25-26(31(15-16-35-2)29(34)28(25)33)21-5-4-6-24(17-21)37-18-19-7-11-22(30)12-8-19/h4-14,17,26,32H,3,15-16,18H2,1-2H3/b27-25-.

What are the key properties of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 505.54 g/mol, XLogP of 4.87, 10 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-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108703359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).