1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

C152H132F12O23S9 — CID 159039722

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (PubChem CID 159039722) has the molecular formula C152H132F12O23S9 and a molecular weight of 2843.28 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
• PubChem CID: 159039722
• Molecular Formula: C152H132F12O23S9
• Molecular Weight: 2843.28 g/mol
• Exact Mass: 2840.65
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
• SMILES: Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SCCS3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)c1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SCCS3)c1.Cc1cccc(C(=O)CCC(=O)c2cccc3c2OCCO3)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SCCS2.Cc1ccccc1C(=O)CCC(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/3C19H14F4O3S.2C19H18O4.3C19H18O2S2/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-3-2-4-12(9-11)14(24)6-7-15(25)13-5-8-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-4-2-3-5-13(11)15(25)8-7-14(24)12-6-9-16-17(10-12)27-19(22,23)18(20,21)26-16;1-13-4-2-5-14(12-13)16(20)8-9-17(21)15-6-3-7-18-19(15)23-11-10-22-18;1-13-5-2-3-6-14(13)16(20)9-10-17(21)15-7-4-8-18-19(15)23-12-11-22-18;1-13-2-4-14(5-3-13)16(20)7-8-17(21)15-6-9-18-19(12-15)23-11-10-22-18;1-13-3-2-4-14(11-13)16(20)6-7-17(21)15-5-8-18-19(12-15)23-10-9-22-18;1-13-4-2-3-5-15(13)17(21)8-7-16(20)14-6-9-18-19(12-14)23-11-10-22-18/h2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;2-7,12H,8-11H2,1H3;2-8H,9-12H2,1H3;2-6,9,12H,7-8,10-11H2,1H3;2-5,8,11-12H,6-7,9-10H2,1H3;2-6,9,12H,7-8,10-11H2,1H3
• InChIKey: JVXCXDQOHVIFFE-UHFFFAOYSA-N
• XLogP: 38.87
• TPSA: 337.73 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 40
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2843.28
LogP ≤ 5	38.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (CID 159039722) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SCCS3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)c1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SCCS3)c1.Cc1cccc(C(=O)CCC(=O)c2cccc3c2OCCO3)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SCCS2.Cc1ccccc1C(=O)CCC(=O)c1cccc2c1OCCO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?

The InChIKey is JVXCXDQOHVIFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H14F4O3S.2C19H18O4.3C19H18O2S2/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-3-2-4-12(9-11)14(24)6-7-15(25)13-5-8-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-4-2-3-5-13(11)15(25)8-7-14(24)12-6-9-16-17(10-12)27-19(22,23)18(20,21)26-16;1-13-4-2-5-14(12-13)16(20)8-9-17(21)15-6-3-7-18-19(15)23-11-10-22-18;1-13-5-2-3-6-14(13)16(20)9-10-17(21)15-7-4-8-18-19(15)23-12-11-22-18;1-13-2-4-14(5-3-13)16(20)7-8-17(21)15-6-9-18-19(12-15)23-11-10-22-18;1-13-3-2-4-14(11-13)16(20)6-7-17(21)15-5-8-18-19(12-15)23-10-9-22-18;1-13-4-2-3-5-15(13)17(21)8-7-16(20)14-6-9-18-19(12-14)23-11-10-22-18/h2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;2-7,12H,8-11H2,1H3;2-8H,9-12H2,1H3;2-6,9,12H,7-8,10-11H2,1H3;2-5,8,11-12H,6-7,9-10H2,1H3;2-6,9,12H,7-8,10-11H2,1H3.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione has a molecular weight of 2843.28 g/mol, XLogP of 38.87, 40 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is sourced from PubChem (CID 159039722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).