1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione

C38H36FN2O9+ — CID 123813320

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione (PubChem CID 123813320) has the molecular formula C38H36FN2O9+ and a molecular weight of 683.71 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione
• PubChem CID: 123813320
• Molecular Formula: C38H36FN2O9+
• Molecular Weight: 683.71 g/mol
• Exact Mass: 683.24
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione
• SMILES: CN(Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCCO2)C[n+]1cccc(F)c1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2
• InChI: InChI=1S/C38H36FN2O9/c1-40(21-26-5-2-3-6-27(26)31(44)12-10-29(42)24-8-14-33-35(19-24)48-18-17-47-33)23-41-16-4-7-28(39)38(41)32(45)13-11-30(43)25-9-15-34-36(20-25)50-37(46)22-49-34/h2-9,14-16,19-20,37,46H,10-13,17-18,21-23H2,1H3/q+1
• InChIKey: GEQNDBXDEADBKW-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 132.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.71
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione (CID 123813320) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione is CN(Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCCO2)C[n+]1cccc(F)c1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione?

The InChIKey is GEQNDBXDEADBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN2O9/c1-40(21-26-5-2-3-6-27(26)31(44)12-10-29(42)24-8-14-33-35(19-24)48-18-17-47-33)23-41-16-4-7-28(39)38(41)32(45)13-11-30(43)25-9-15-34-36(20-25)50-37(46)22-49-34/h2-9,14-16,19-20,37,46H,10-13,17-18,21-23H2,1H3/q+1.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione has a molecular weight of 683.71 g/mol, XLogP of 4.76, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione is sourced from PubChem (CID 123813320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).