(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

C29H20ClF2NO4 — CID 108677207

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677207) has the molecular formula C29H20ClF2NO4 and a molecular weight of 519.93 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 108677207
• Molecular Formula: C29H20ClF2NO4
• Molecular Weight: 519.93 g/mol
• Exact Mass: 519.10
• IUPAC Name: (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccc3ccccc23)ccc1Cl
• InChI: InChI=1S/C29H20ClF2NO4/c1-2-37-24-14-17(10-12-21(24)30)27(34)25-26(20-9-5-7-16-6-3-4-8-19(16)20)33(29(36)28(25)35)18-11-13-22(31)23(32)15-18/h3-15,26,34H,2H2,1H3/b27-25-
• InChIKey: ZQOVSGBCJGUYKV-RFBIWTDZSA-N
• XLogP: 6.80
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.93
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677207) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccc3ccccc23)ccc1Cl.

What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The InChIKey is ZQOVSGBCJGUYKV-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H20ClF2NO4/c1-2-37-24-14-17(10-12-21(24)30)27(34)25-26(20-9-5-7-16-6-3-4-8-19(16)20)33(29(36)28(25)35)18-11-13-22(31)23(32)15-18/h3-15,26,34H,2H2,1H3/b27-25-.

What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 519.93 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).