1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C129H120F4N6O23S6 — CID 161298620

About 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 161298620) has the molecular formula C129H120F4N6O23S6 and a molecular weight of 2390.79 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 161298620
• Molecular Formula: C129H120F4N6O23S6
• Molecular Weight: 2390.79 g/mol
• Exact Mass: 2388.67
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• SMILES: CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)SCCO2
• InChI: InChI=1S/C21H23NO3S.C20H20O3S.C18H14F3NO3S.C18H17NO4S.C18H17NO3S.C17H14FNO3S.C17H15NO4/c1-22(2)14-16-5-3-4-6-17(16)19(24)9-8-18(23)15-7-10-20-21(13-15)26-12-11-25-20;1-2-14-5-3-4-6-16(14)18(22)9-8-17(21)15-7-10-19-20(13-15)24-12-11-23-19;19-18(20,21)12-2-1-7-22-17(12)14(24)5-4-13(23)11-3-6-15-16(10-11)26-9-8-25-15;1-22-16-3-2-8-19-18(16)14(21)6-5-13(20)12-4-7-15-17(11-12)24-10-9-23-15;1-12-3-2-8-19-18(12)15(21)6-5-14(20)13-4-7-16-17(11-13)23-10-9-22-16;18-12-2-1-7-19-17(12)14(21)5-4-13(20)11-3-6-15-16(10-11)23-9-8-22-15;1-11-3-2-8-18-17(11)14(20)6-5-13(19)12-4-7-15-16(9-12)22-10-21-15/h3-7,10,13H,8-9,11-12,14H2,1-2H3;3-7,10,13H,2,8-9,11-12H2,1H3;1-3,6-7,10H,4-5,8-9H2;2-4,7-8,11H,5-6,9-10H2,1H3;2-4,7-8,11H,5-6,9-10H2,1H3;1-3,6-7,10H,4-5,8-9H2;2-4,7-9H,5-6,10H2,1H3
• InChIKey: VHHPYOZGQFGIJA-UHFFFAOYSA-N
• XLogP: 26.74
• TPSA: 389.74 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 39
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2390.79
LogP ≤ 5	26.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 161298620) is 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)SCCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The InChIKey is VHHPYOZGQFGIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S.C20H20O3S.C18H14F3NO3S.C18H17NO4S.C18H17NO3S.C17H14FNO3S.C17H15NO4/c1-22(2)14-16-5-3-4-6-17(16)19(24)9-8-18(23)15-7-10-20-21(13-15)26-12-11-25-20;1-2-14-5-3-4-6-16(14)18(22)9-8-17(21)15-7-10-19-20(13-15)24-12-11-23-19;19-18(20,21)12-2-1-7-22-17(12)14(24)5-4-13(23)11-3-6-15-16(10-11)26-9-8-25-15;1-22-16-3-2-8-19-18(16)14(21)6-5-13(20)12-4-7-15-17(11-12)24-10-9-23-15;1-12-3-2-8-19-18(12)15(21)6-5-14(20)13-4-7-16-17(11-13)23-10-9-22-16;18-12-2-1-7-19-17(12)14(21)5-4-13(20)11-3-6-15-16(10-11)23-9-8-22-15;1-11-3-2-8-18-17(11)14(20)6-5-13(19)12-4-7-15-16(9-12)22-10-21-15/h3-7,10,13H,8-9,11-12,14H2,1-2H3;3-7,10,13H,2,8-9,11-12H2,1H3;1-3,6-7,10H,4-5,8-9H2;2-4,7-8,11H,5-6,9-10H2,1H3;2-4,7-8,11H,5-6,9-10H2,1H3;1-3,6-7,10H,4-5,8-9H2;2-4,7-9H,5-6,10H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 2390.79 g/mol, XLogP of 26.74, 39 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 161298620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).