3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid

C23H30BrFNO4PS — CID 90218543

About 3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid

3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218543) has the molecular formula C23H30BrFNO4PS and a molecular weight of 546.44 g/mol. Its IUPAC name is 3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
• PubChem CID: 90218543
• Molecular Formula: C23H30BrFNO4PS
• Molecular Weight: 546.44 g/mol
• Exact Mass: 545.08
• IUPAC Name: 3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
• SMILES: O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)c(Br)c1
• InChI: InChI=1S/C23H30BrFNO4PS/c24-21-14-18(15-26-11-3-12-31(27,28)29)4-9-22(21)32-13-2-1-10-23(16-30-17-23)19-5-7-20(25)8-6-19/h4-9,14,26H,1-3,10-13,15-17H2,(H2,27,28,29)
• InChIKey: KUCMTIJQSJMTSK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.44
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

The IUPAC name of 3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218543) is 3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

What is the SMILES notation for 3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

The canonical SMILES for 3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)c(Br)c1.

What is the InChIKey of 3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

The InChIKey is KUCMTIJQSJMTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrFNO4PS/c24-21-14-18(15-26-11-3-12-31(27,28)29)4-9-22(21)32-13-2-1-10-23(16-30-17-23)19-5-7-20(25)8-6-19/h4-9,14,26H,1-3,10-13,15-17H2,(H2,27,28,29).

What are the key properties of 3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 546.44 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).