bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate

C29H27F3NO3+ — CID 89106368

IUPACbis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1cccc(F)c1
InChIInChI=1S/C29H27F3NO3/c30-23-7-1-4-20(14-23)27(34)18-33-12-10-19(11-13-33)26(17-33)29(35)36-28(21-5-2-8-24(31)15-21)22-6-3-9-25(32)16-22/h1-9,14-16,19,26,28H,10-13,17-18H2/q+1
InChIKeySKVRVQBFYFDBOK-UHFFFAOYSA-N
MW494.53 g/mol
LogP5.48
Rot. Bonds7

About bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate

bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 89106368) has the molecular formula C29H27F3NO3+ and a molecular weight of 494.53 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Namebis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
PubChem CID89106368
Molecular FormulaC29H27F3NO3+
Molecular Weight494.53 g/mol
Exact Mass494.19
IUPAC Namebis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1cccc(F)c1
InChIInChI=1S/C29H27F3NO3/c30-23-7-1-4-20(14-23)27(34)18-33-12-10-19(11-13-33)26(17-33)29(35)36-28(21-5-2-8-24(31)15-21)22-6-3-9-25(32)16-22/h1-9,14-16,19,26,28H,10-13,17-18H2/q+1
InChIKeySKVRVQBFYFDBOK-UHFFFAOYSA-N
XLogP5.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate (CID 89106368) is bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate is O=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1cccc(F)c1.
What is the InChIKey of bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is SKVRVQBFYFDBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3NO3/c30-23-7-1-4-20(14-23)27(34)18-33-12-10-19(11-13-33)26(17-33)29(35)36-28(21-5-2-8-24(31)15-21)22-6-3-9-25(32)16-22/h1-9,14-16,19,26,28H,10-13,17-18H2/q+1.
What are the key properties of bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 89106368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).