[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate

C22H17FO4S — CID 8568083

About [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate

[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 8568083) has the molecular formula C22H17FO4S and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate
• PubChem CID: 8568083
• Molecular Formula: C22H17FO4S
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.08
• IUPAC Name: [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate
• SMILES: O=C(/C=C/c1ccsc1)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2
• InChI: InChI=1S/C22H17FO4S/c23-19-10-17(12-25-20(24)7-6-15-8-9-28-14-15)21-18(11-19)13-26-22(27-21)16-4-2-1-3-5-16/h1-11,14,22H,12-13H2/b7-6+/t22-/m1/s1
• InChIKey: ZTOUZAPGXFWCKI-XYXUZSOXSA-N
• XLogP: 5.25
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate?

The IUPAC name of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate (CID 8568083) is [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate.

What is the SMILES notation for [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate?

The canonical SMILES for [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate is O=C(/C=C/c1ccsc1)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2.

What is the InChIKey of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate?

The InChIKey is ZTOUZAPGXFWCKI-XYXUZSOXSA-N. The full InChI is InChI=1S/C22H17FO4S/c23-19-10-17(12-25-20(24)7-6-15-8-9-28-14-15)21-18(11-19)13-26-22(27-21)16-4-2-1-3-5-16/h1-11,14,22H,12-13H2/b7-6+/t22-/m1/s1.

What are the key properties of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate?

[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 8568083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).