(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol

C22H28FN2O4+ — CID 6981448

IUPAC(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESO[C@@H](COC[C@@H]1COc2ccccc2O1)C[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H27FN2O4/c23-19-5-1-2-6-20(19)25-11-9-24(10-12-25)13-17(26)14-27-15-18-16-28-21-7-3-4-8-22(21)29-18/h1-8,17-18,26H,9-16H2/p+1/t17-,18-/m1/s1
InChIKeyOAVUEWOYZDZZCU-QZTJIDSGSA-O
MW403.47 g/mol
LogP0.75
Rot. Bonds7

About (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol

(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 6981448) has the molecular formula C22H28FN2O4+ and a molecular weight of 403.47 g/mol. Its IUPAC name is (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID6981448
Molecular FormulaC22H28FN2O4+
Molecular Weight403.47 g/mol
Exact Mass403.20
IUPAC Name(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESO[C@@H](COC[C@@H]1COc2ccccc2O1)C[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H27FN2O4/c23-19-5-1-2-6-20(19)25-11-9-24(10-12-25)13-17(26)14-27-15-18-16-28-21-7-3-4-8-22(21)29-18/h1-8,17-18,26H,9-16H2/p+1/t17-,18-/m1/s1
InChIKeyOAVUEWOYZDZZCU-QZTJIDSGSA-O
XLogP0.75
TPSA55.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 6948271
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7024470
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 2770548
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 4745271
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2867285
(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1365785
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750450
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2867651
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 6959938
(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6959952

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 6981448) is (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is O[C@@H](COC[C@@H]1COc2ccccc2O1)C[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is OAVUEWOYZDZZCU-QZTJIDSGSA-O. The full InChI is InChI=1S/C22H27FN2O4/c23-19-5-1-2-6-20(19)25-11-9-24(10-12-25)13-17(26)14-27-15-18-16-28-21-7-3-4-8-22(21)29-18/h1-8,17-18,26H,9-16H2/p+1/t17-,18-/m1/s1.
What are the key properties of (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 403.47 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 6981448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).