1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol

C25H31FN2O3 — CID 123386640

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 123386640) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol
• PubChem CID: 123386640
• Molecular Formula: C25H31FN2O3
• Molecular Weight: 426.53 g/mol
• Exact Mass: 426.23
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol
• SMILES: C/C(CCc1ccc(F)cc1)=N\C(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H31FN2O3/c1-18(4-5-19-6-9-21(26)10-7-19)27-22(17-28-12-2-3-13-28)25(29)20-8-11-23-24(16-20)31-15-14-30-23/h6-11,16,22,25,29H,2-5,12-15,17H2,1H3/b27-18+
• InChIKey: WRCMJTLDBACQCT-OVVQPSECSA-N
• XLogP: 4.19
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.53
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol (CID 123386640) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol is C/C(CCc1ccc(F)cc1)=N\C(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol?

The InChIKey is WRCMJTLDBACQCT-OVVQPSECSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-18(4-5-19-6-9-21(26)10-7-19)27-22(17-28-12-2-3-13-28)25(29)20-8-11-23-24(16-20)31-15-14-30-23/h6-11,16,22,25,29H,2-5,12-15,17H2,1H3/b27-18+.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 426.53 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 123386640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).