2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine

C21H14F3NO3 — CID 139881527

IUPAC2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine
SMILESFC(F)(F)c1ccc(/C=C/c2ccc(Oc3ccc4c(c3)OCO4)nc2)cc1
InChIInChI=1S/C21H14F3NO3/c22-21(23,24)16-6-3-14(4-7-16)1-2-15-5-10-20(25-12-15)28-17-8-9-18-19(11-17)27-13-26-18/h1-12H,13H2/b2-1+
InChIKeyBQUIMTJKWDJZRL-OWOJBTEDSA-N
MW385.34 g/mol
LogP5.79
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine

2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine (PubChem CID 139881527) has the molecular formula C21H14F3NO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine
PubChem CID139881527
Molecular FormulaC21H14F3NO3
Molecular Weight385.34 g/mol
Exact Mass385.09
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine
SMILESFC(F)(F)c1ccc(/C=C/c2ccc(Oc3ccc4c(c3)OCO4)nc2)cc1
InChIInChI=1S/C21H14F3NO3/c22-21(23,24)16-6-3-14(4-7-16)1-2-15-5-10-20(25-12-15)28-17-8-9-18-19(11-17)27-13-26-18/h1-12H,13H2/b2-1+
InChIKeyBQUIMTJKWDJZRL-OWOJBTEDSA-N
XLogP5.79
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.34
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine (CID 139881527) is 2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine is FC(F)(F)c1ccc(/C=C/c2ccc(Oc3ccc4c(c3)OCO4)nc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine?
The InChIKey is BQUIMTJKWDJZRL-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H14F3NO3/c22-21(23,24)16-6-3-14(4-7-16)1-2-15-5-10-20(25-12-15)28-17-8-9-18-19(11-17)27-13-26-18/h1-12H,13H2/b2-1+.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine?
2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine has a molecular weight of 385.34 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine is sourced from PubChem (CID 139881527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).