1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione

C38H31F5N2O9 — CID 123582143

About 1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione

1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 123582143) has the molecular formula C38H31F5N2O9 and a molecular weight of 754.66 g/mol. Its IUPAC name is 1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
• PubChem CID: 123582143
• Molecular Formula: C38H31F5N2O9
• Molecular Weight: 754.66 g/mol
• Exact Mass: 754.19
• IUPAC Name: 1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
• SMILES: CN(Cc1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2
• InChI: InChI=1S/C38H31F5N2O9/c1-45(18-23-4-2-3-5-25(23)29(48)12-10-27(46)21-6-14-31-33(16-21)51-20-35(50)52-31)19-24-8-9-26(39)36(44-24)30(49)13-11-28(47)22-7-15-32-34(17-22)54-38(42,43)37(40,41)53-32/h2-9,14-17,35,50H,10-13,18-20H2,1H3
• InChIKey: KGZSVOKMKAMUQS-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 141.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.66
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?

The IUPAC name of 1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 123582143) is 1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione.

What is the SMILES notation for 1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?

The canonical SMILES for 1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione is CN(Cc1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.

What is the InChIKey of 1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?

The InChIKey is KGZSVOKMKAMUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F5N2O9/c1-45(18-23-4-2-3-5-25(23)29(48)12-10-27(46)21-6-14-31-33(16-21)51-20-35(50)52-31)19-24-8-9-26(39)36(44-24)30(49)13-11-28(47)22-7-15-32-34(17-22)54-38(42,43)37(40,41)53-32/h2-9,14-17,35,50H,10-13,18-20H2,1H3.

What are the key properties of 1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?

1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 754.66 g/mol, XLogP of 6.59, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 123582143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).