(E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol

C26H32FNO4 — CID 25024400

IUPAC(E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol
SMILESOCCCCC/C=C/c1cc2c(cc1OCC1CNCC[C@H]1c1ccc(F)cc1)OCO2
InChIInChI=1S/C26H32FNO4/c27-22-9-7-19(8-10-22)23-11-12-28-16-21(23)17-30-24-15-26-25(31-18-32-26)14-20(24)6-4-2-1-3-5-13-29/h4,6-10,14-15,21,23,28-29H,1-3,5,11-13,16-18H2/b6-4+/t21?,23-/m0/s1
InChIKeyQCRCEEIHZWDFDG-GDQBDTBJSA-N
MW441.54 g/mol
LogP4.89
Rot. Bonds10

About (E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol

(E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol (PubChem CID 25024400) has the molecular formula C26H32FNO4 and a molecular weight of 441.54 g/mol. Its IUPAC name is (E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol.

Molecular Properties

Compound Name(E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol
PubChem CID25024400
Molecular FormulaC26H32FNO4
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name(E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol
SMILESOCCCCC/C=C/c1cc2c(cc1OCC1CNCC[C@H]1c1ccc(F)cc1)OCO2
InChIInChI=1S/C26H32FNO4/c27-22-9-7-19(8-10-22)23-11-12-28-16-21(23)17-30-24-15-26-25(31-18-32-26)14-20(24)6-4-2-1-3-5-13-29/h4,6-10,14-15,21,23,28-29H,1-3,5,11-13,16-18H2/b6-4+/t21?,23-/m0/s1
InChIKeyQCRCEEIHZWDFDG-GDQBDTBJSA-N
XLogP4.89
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol?
The IUPAC name of (E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol (CID 25024400) is (E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol.
What is the SMILES notation for (E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol?
The canonical SMILES for (E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol is OCCCCC/C=C/c1cc2c(cc1OCC1CNCC[C@H]1c1ccc(F)cc1)OCO2.
What is the InChIKey of (E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol?
The InChIKey is QCRCEEIHZWDFDG-GDQBDTBJSA-N. The full InChI is InChI=1S/C26H32FNO4/c27-22-9-7-19(8-10-22)23-11-12-28-16-21(23)17-30-24-15-26-25(31-18-32-26)14-20(24)6-4-2-1-3-5-13-29/h4,6-10,14-15,21,23,28-29H,1-3,5,11-13,16-18H2/b6-4+/t21?,23-/m0/s1.
What are the key properties of (E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol?
(E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol has a molecular weight of 441.54 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol is sourced from PubChem (CID 25024400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).