(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

C28H17F2NO5 — CID 108677248

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677248) has the molecular formula C28H17F2NO5 and a molecular weight of 485.44 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 108677248
• Molecular Formula: C28H17F2NO5
• Molecular Weight: 485.44 g/mol
• Exact Mass: 485.11
• IUPAC Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(F)c(F)c2)C(c2cccc3ccccc23)/C1=C(/O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H17F2NO5/c29-20-10-9-17(13-21(20)30)31-25(19-7-3-5-15-4-1-2-6-18(15)19)24(27(33)28(31)34)26(32)16-8-11-22-23(12-16)36-14-35-22/h1-13,25,32H,14H2/b26-24-
• InChIKey: JSXSTEJYCJNIBZ-LCUIJRPUSA-N
• XLogP: 5.47
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.44
LogP ≤ 5	5.47
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-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677248) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)c(F)c2)C(c2cccc3ccccc23)/C1=C(/O)c1ccc2c(c1)OCO2.

What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The InChIKey is JSXSTEJYCJNIBZ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H17F2NO5/c29-20-10-9-17(13-21(20)30)31-25(19-7-3-5-15-4-1-2-6-18(15)19)24(27(33)28(31)34)26(32)16-8-11-22-23(12-16)36-14-35-22/h1-13,25,32H,14H2/b26-24-.

What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 485.44 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).