3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide

C30H35BrF2N2O3 — CID 68551312

About 3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide

3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide (PubChem CID 68551312) has the molecular formula C30H35BrF2N2O3 and a molecular weight of 589.52 g/mol. Its IUPAC name is 3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide.

Molecular Properties

• Compound Name: 3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide
• PubChem CID: 68551312
• Molecular Formula: C30H35BrF2N2O3
• Molecular Weight: 589.52 g/mol
• Exact Mass: 588.18
• IUPAC Name: 3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide
• SMILES: C[N+](C)(C)CCCOc1ccc(C2C(CC(O)Cc3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1.[Br-]
• InChI: InChI=1S/C30H35F2N2O3.BrH/c1-34(2,3)17-4-18-37-27-15-7-22(8-16-27)29-28(20-26(35)19-21-5-9-23(31)10-6-21)30(36)33(29)25-13-11-24(32)12-14-25;/h5-16,26,28-29,35H,4,17-20H2,1-3H3;1H/q+1;/p-1
• InChIKey: GABCSQBREAGONI-UHFFFAOYSA-M
• XLogP: 2.14
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.52
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide?

The IUPAC name of 3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide (CID 68551312) is 3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide.

What is the SMILES notation for 3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide?

The canonical SMILES for 3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide is C[N+](C)(C)CCCOc1ccc(C2C(CC(O)Cc3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1.[Br-].

What is the InChIKey of 3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide?

The InChIKey is GABCSQBREAGONI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35F2N2O3.BrH/c1-34(2,3)17-4-18-37-27-15-7-22(8-16-27)29-28(20-26(35)19-21-5-9-23(31)10-6-21)30(36)33(29)25-13-11-24(32)12-14-25;/h5-16,26,28-29,35H,4,17-20H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide?

3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide has a molecular weight of 589.52 g/mol, XLogP of 2.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide is sourced from PubChem (CID 68551312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).