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

C30H33F2NO5 — CID 10962433

IUPAC4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate
SMILESCc1ccc(C[NH+]2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.O=C([O-])C(=O)O
InChIInChI=1S/C28H31F2NO.C2H2O4/c1-21-2-4-23(5-3-21)20-31-17-14-22(15-18-31)16-19-32-28(24-6-10-26(29)11-7-24)25-8-12-27(30)13-9-25;3-1(4)2(5)6/h2-13,22,28H,14-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyPJAJBHQGYJEKMQ-UHFFFAOYSA-N
MW525.59 g/mol
LogP3.09
Rot. Bonds8

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

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate (PubChem CID 10962433) has the molecular formula C30H33F2NO5 and a molecular weight of 525.59 g/mol. Its IUPAC name is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate
PubChem CID10962433
Molecular FormulaC30H33F2NO5
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate
SMILESCc1ccc(C[NH+]2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.O=C([O-])C(=O)O
InChIInChI=1S/C28H31F2NO.C2H2O4/c1-21-2-4-23(5-3-21)20-31-17-14-22(15-18-31)16-19-32-28(24-6-10-26(29)11-7-24)25-8-12-27(30)13-9-25;3-1(4)2(5)6/h2-13,22,28H,14-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyPJAJBHQGYJEKMQ-UHFFFAOYSA-N
XLogP3.09
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate?
The IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate (CID 10962433) is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate is Cc1ccc(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-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate?
The InChIKey is PJAJBHQGYJEKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO.C2H2O4/c1-21-2-4-23(5-3-21)20-31-17-14-22(15-18-31)16-19-32-28(24-6-10-26(29)11-7-24)25-8-12-27(30)13-9-25;3-1(4)2(5)6/h2-13,22,28H,14-20H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate?
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate has a molecular weight of 525.59 g/mol, XLogP of 3.09, 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-methylphenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 10962433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).