4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate

C29H30F3NO5 — CID 11016871

About 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate (PubChem CID 11016871) has the molecular formula C29H30F3NO5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate.

Molecular Properties

• Compound Name: 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate
• PubChem CID: 11016871
• Molecular Formula: C29H30F3NO5
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.21
• IUPAC Name: 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate
• SMILES: Fc1ccc(C[NH+]2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.O=C([O-])C(=O)O
• InChI: InChI=1S/C27H28F3NO.C2H2O4/c28-24-7-1-21(2-8-24)19-31-16-13-20(14-17-31)15-18-32-27(22-3-9-25(29)10-4-22)23-5-11-26(30)12-6-23;3-1(4)2(5)6/h1-12,20,27H,13-19H2;(H,3,4)(H,5,6)
• InChIKey: MKWCGGDBGMBBOY-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 91.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate?

The IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate (CID 11016871) is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate.

What is the SMILES notation for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate?

The canonical SMILES for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate is Fc1ccc(C[NH+]2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.O=C([O-])C(=O)O.

What is the InChIKey of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate?

The InChIKey is MKWCGGDBGMBBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO.C2H2O4/c28-24-7-1-21(2-8-24)19-31-16-13-20(14-17-31)15-18-32-27(22-3-9-25(29)10-4-22)23-5-11-26(30)12-6-23;3-1(4)2(5)6/h1-12,20,27H,13-19H2;(H,3,4)(H,5,6).

What are the key properties of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate?

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate has a molecular weight of 529.56 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 11016871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).