2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone

C23H26FNO5 — CID 92576418

IUPAC2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone
SMILESO=C(COC[C@@H]1COc2ccccc2O1)N1CCC[C@H](COc2ccc(F)cc2)C1
InChIInChI=1S/C23H26FNO5/c24-18-7-9-19(10-8-18)28-13-17-4-3-11-25(12-17)23(26)16-27-14-20-15-29-21-5-1-2-6-22(21)30-20/h1-2,5-10,17,20H,3-4,11-16H2/t17-,20+/m0/s1
InChIKeyIQDRVGVVOPYKMY-FXAWDEMLSA-N
MW415.46 g/mol
LogP3.30
Rot. Bonds7

About 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone (PubChem CID 92576418) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone
PubChem CID92576418
Molecular FormulaC23H26FNO5
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone
SMILESO=C(COC[C@@H]1COc2ccccc2O1)N1CCC[C@H](COc2ccc(F)cc2)C1
InChIInChI=1S/C23H26FNO5/c24-18-7-9-19(10-8-18)28-13-17-4-3-11-25(12-17)23(26)16-27-14-20-15-29-21-5-1-2-6-22(21)30-20/h1-2,5-10,17,20H,3-4,11-16H2/t17-,20+/m0/s1
InChIKeyIQDRVGVVOPYKMY-FXAWDEMLSA-N
XLogP3.30
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone (CID 92576418) is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone is O=C(COC[C@@H]1COc2ccccc2O1)N1CCC[C@H](COc2ccc(F)cc2)C1.
What is the InChIKey of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone?
The InChIKey is IQDRVGVVOPYKMY-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H26FNO5/c24-18-7-9-19(10-8-18)28-13-17-4-3-11-25(12-17)23(26)16-27-14-20-15-29-21-5-1-2-6-22(21)30-20/h1-2,5-10,17,20H,3-4,11-16H2/t17-,20+/m0/s1.
What are the key properties of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone?
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone has a molecular weight of 415.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92576418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).