6-Hydroxy-2-{4-[bis-(4-fluorophenyl)methyl]piperazin-1-ylmethyl}-1,4-benzodioxin

HCID 10433893

Notes Reactions

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Basic information

Standard SMILES: Oc1ccc2c(c1)OC=C(CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O2
InChIKey: UBYWOSDNLOVZHH-UHFFFAOYSA-N
Molecular formula: C26H24F2N2O3
Average molar mass: 450.5 g/mol

Names & identifiers

Preferred name: 6-Hydroxy-2-{4-[bis-(4-fluorophenyl)methyl]piperazin-1-ylmethyl}-1,4-benzodioxin
IUPAC: 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,4-benzodioxin-6-ol

Names & synonyms

CHEMBL419789SCHEMBL9256003UBYWOSDNLOVZHH-UHFFFAOYSA-N6-Hydroxy-2-{4-[bis-(4-fluorophenyl)methyl]piperazin -1-ylmethyl}-1,4-benzodioxin6-Hydroxy-2-{4-[bis-(4-fluorophenyl)methyl]piperazin-1-ylmethyl}-1,4-benzodioxin

Database identifiers

PubChem CID: 10433893
ChEMBL: CHEMBL419789
Nikkaji: J1.677.948B

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 45.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 33
Formal charge: 0
Complexity: 634

Related reactions

3 records

New reaction record

HRID 37182As productuspto-grants-1995_05

HRID 146841As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 1756038As productuspto-grants-1995_08

Compound notes

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