1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione

C141H126F16O39S — CID 157260849

About 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione

1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (PubChem CID 157260849) has the molecular formula C141H126F16O39S and a molecular weight of 2780.55 g/mol. Its IUPAC name is 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
• PubChem CID: 157260849
• Molecular Formula: C141H126F16O39S
• Molecular Weight: 2780.55 g/mol
• Exact Mass: 2778.73
• IUPAC Name: 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2ccc(C(F)(F)F)cc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccc(F)cc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2cccc(C(F)(F)F)c2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2cccc(F)c2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2C(F)(F)F)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2F)c(OC)c2c1OCCO2.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccccc1
• InChI: InChI=1S/3C21H19F3O6.3C20H19FO6.C18H12F4O3S/c1-27-17-11-14(18(28-2)20-19(17)29-9-10-30-20)16(26)8-7-15(25)12-3-5-13(6-4-12)21(22,23)24;1-27-17-11-14(18(28-2)20-19(17)29-8-9-30-20)16(26)7-6-15(25)12-4-3-5-13(10-12)21(22,23)24;1-27-17-11-13(18(28-2)20-19(17)29-9-10-30-20)16(26)8-7-15(25)12-5-3-4-6-14(12)21(22,23)24;1-24-17-11-14(18(25-2)20-19(17)26-9-10-27-20)16(23)8-7-15(22)12-3-5-13(21)6-4-12;1-24-17-11-14(18(25-2)20-19(17)26-8-9-27-20)16(23)7-6-15(22)12-4-3-5-13(21)10-12;1-24-17-11-13(18(25-2)20-19(17)26-9-10-27-20)16(23)8-7-15(22)12-5-3-4-6-14(12)21;19-17(20)18(21,22)26-16-9-6-12(10-15(16)25-17)14(24)8-7-13(23)11-4-2-1-3-5-11/h3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;1-6,9-10H,7-8H2
• InChIKey: AXKZXMGBXCJELA-UHFFFAOYSA-N
• XLogP: 28.60
• TPSA: 469.73 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 47
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2780.55
LogP ≤ 5	28.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?

The IUPAC name of 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (CID 157260849) is 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione.

What is the SMILES notation for 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?

The canonical SMILES for 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(C(F)(F)F)cc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccc(F)cc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2cccc(C(F)(F)F)c2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2cccc(F)c2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2C(F)(F)F)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2F)c(OC)c2c1OCCO2.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccccc1.

What is the InChIKey of 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?

The InChIKey is AXKZXMGBXCJELA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H19F3O6.3C20H19FO6.C18H12F4O3S/c1-27-17-11-14(18(28-2)20-19(17)29-9-10-30-20)16(26)8-7-15(25)12-3-5-13(6-4-12)21(22,23)24;1-27-17-11-14(18(28-2)20-19(17)29-8-9-30-20)16(26)7-6-15(25)12-4-3-5-13(10-12)21(22,23)24;1-27-17-11-13(18(28-2)20-19(17)29-9-10-30-20)16(26)8-7-15(25)12-5-3-4-6-14(12)21(22,23)24;1-24-17-11-14(18(25-2)20-19(17)26-9-10-27-20)16(23)8-7-15(22)12-3-5-13(21)6-4-12;1-24-17-11-14(18(25-2)20-19(17)26-8-9-27-20)16(23)7-6-15(22)12-4-3-5-13(21)10-12;1-24-17-11-13(18(25-2)20-19(17)26-9-10-27-20)16(23)8-7-15(22)12-5-3-4-6-14(12)21;19-17(20)18(21,22)26-16-9-6-12(10-15(16)25-17)14(24)8-7-13(23)11-4-2-1-3-5-11/h3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;1-6,9-10H,7-8H2.

What are the key properties of 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?

1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione has a molecular weight of 2780.55 g/mol, XLogP of 28.60, 47 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is sourced from PubChem (CID 157260849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).