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

C22H27FN2O4 — CID 2770548

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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 2770548) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
• PubChem CID: 2770548
• Molecular Formula: C22H27FN2O4
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.20
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
• SMILES: OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccc2F)CC1
• InChI: 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
• InChIKey: OAVUEWOYZDZZCU-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 2770548) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccc2F)CC1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?

The InChIKey is OAVUEWOYZDZZCU-UHFFFAOYSA-N. 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.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 402.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 2770548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).