(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C31H22FNO6 — CID 108711699

About (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108711699) has the molecular formula C31H22FNO6 and a molecular weight of 523.52 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108711699
• Molecular Formula: C31H22FNO6
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.14
• IUPAC Name: (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2cccc(F)c2)C(c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H22FNO6/c32-21-7-5-8-22(18-21)33-28(19-6-4-11-24(16-19)39-23-9-2-1-3-10-23)27(30(35)31(33)36)29(34)20-12-13-25-26(17-20)38-15-14-37-25/h1-13,16-18,28,34H,14-15H2/b29-27-
• InChIKey: CTUYKIASQWKYHF-OHYPFYFLSA-N
• XLogP: 6.02
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	6.02
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-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 108711699) is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(F)c2)C(c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is CTUYKIASQWKYHF-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H22FNO6/c32-21-7-5-8-22(18-21)33-28(19-6-4-11-24(16-19)39-23-9-2-1-3-10-23)27(30(35)31(33)36)29(34)20-12-13-25-26(17-20)38-15-14-37-25/h1-13,16-18,28,34H,14-15H2/b29-27-.

What are the key properties of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 523.52 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).