1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione)

C145H131Cl4F4N5O32 — CID 159749058

About 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione)

1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione) (PubChem CID 159749058) has the molecular formula C145H131Cl4F4N5O32 and a molecular weight of 2673.45 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione).

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione)
• PubChem CID: 159749058
• Molecular Formula: C145H131Cl4F4N5O32
• Molecular Weight: 2673.45 g/mol
• Exact Mass: 2669.75
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione)
• SMILES: CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ccco1)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ccco1)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OC(O)CO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCC(O)O2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H25NO3.C21H22O3.C17H10ClF4NO4.2C17H14ClNO5.C17H14ClNO4.2C17H16O4/c1-23(2)15-18-6-3-4-8-19(18)21(25)11-10-20(24)16-9-12-22-17(14-16)7-5-13-26-22;1-2-15-6-3-4-8-18(15)20(23)11-10-19(22)16-9-12-21-17(14-16)7-5-13-24-21;18-10-2-1-7-23-15(10)12(25)5-4-11(24)9-3-6-13-14(8-9)27-17(21,22)16(19,20)26-13;18-11-2-1-7-19-17(11)13(21)5-4-12(20)10-3-6-14-15(8-10)23-9-16(22)24-14;18-11-2-1-7-19-17(11)13(21)5-4-12(20)10-3-6-14-15(8-10)24-16(22)9-23-14;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;2*18-14(6-7-15(19)17-4-2-10-21-17)12-5-8-16-13(11-12)3-1-9-20-16/h3-4,6,8-9,12,14H,5,7,10-11,13,15H2,1-2H3;3-4,6,8-9,12,14H,2,5,7,10-11,13H2,1H3;1-3,6-8H,4-5H2;2*1-3,6-8,16,22H,4-5,9H2;1-3,6-7,10H,4-5,8-9H2;2*2,4-5,8,10-11H,1,3,6-7,9H2
• InChIKey: NDKOAVKDQIBZRH-UHFFFAOYSA-N
• XLogP: 28.47
• TPSA: 505.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 43
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2673.45
LogP ≤ 5	28.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione)?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione) (CID 159749058) is 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione).

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione)?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione) is CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ccco1)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ccco1)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OC(O)CO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCC(O)O2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione)?

The InChIKey is NDKOAVKDQIBZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.C21H22O3.C17H10ClF4NO4.2C17H14ClNO5.C17H14ClNO4.2C17H16O4/c1-23(2)15-18-6-3-4-8-19(18)21(25)11-10-20(24)16-9-12-22-17(14-16)7-5-13-26-22;1-2-15-6-3-4-8-18(15)20(23)11-10-19(22)16-9-12-21-17(14-16)7-5-13-24-21;18-10-2-1-7-23-15(10)12(25)5-4-11(24)9-3-6-13-14(8-9)27-17(21,22)16(19,20)26-13;18-11-2-1-7-19-17(11)13(21)5-4-12(20)10-3-6-14-15(8-10)23-9-16(22)24-14;18-11-2-1-7-19-17(11)13(21)5-4-12(20)10-3-6-14-15(8-10)24-16(22)9-23-14;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;2*18-14(6-7-15(19)17-4-2-10-21-17)12-5-8-16-13(11-12)3-1-9-20-16/h3-4,6,8-9,12,14H,5,7,10-11,13,15H2,1-2H3;3-4,6,8-9,12,14H,2,5,7,10-11,13H2,1H3;1-3,6-8H,4-5H2;2*1-3,6-8,16,22H,4-5,9H2;1-3,6-7,10H,4-5,8-9H2;2*2,4-5,8,10-11H,1,3,6-7,9H2.

What are the key properties of 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione)?

1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione) has a molecular weight of 2673.45 g/mol, XLogP of 28.47, 43 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;bis(1-(3,4-dihydro-2H-chromen-6-yl)-4-(furan-2-yl)butane-1,4-dione) is sourced from PubChem (CID 159749058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).