3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

C21H19NO — CID 10542335

IUPAC3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESC1=C(c2oc3ccccc3c2-c2ccccc2)C2CCN1CC2
InChIInChI=1S/C21H19NO/c1-2-6-16(7-3-1)20-17-8-4-5-9-19(17)23-21(20)18-14-22-12-10-15(18)11-13-22/h1-9,14-15H,10-13H2
InChIKeySKEKXGMFLBCYNC-UHFFFAOYSA-N
MW301.39 g/mol
LogP5.17
Rot. Bonds2

About 3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 10542335) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID10542335
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESC1=C(c2oc3ccccc3c2-c2ccccc2)C2CCN1CC2
InChIInChI=1S/C21H19NO/c1-2-6-16(7-3-1)20-17-8-4-5-9-19(17)23-21(20)18-14-22-12-10-15(18)11-13-22/h1-9,14-15H,10-13H2
InChIKeySKEKXGMFLBCYNC-UHFFFAOYSA-N
XLogP5.17
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene (CID 10542335) is 3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene is C1=C(c2oc3ccccc3c2-c2ccccc2)C2CCN1CC2.
What is the InChIKey of 3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is SKEKXGMFLBCYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-2-6-16(7-3-1)20-17-8-4-5-9-19(17)23-21(20)18-14-22-12-10-15(18)11-13-22/h1-9,14-15H,10-13H2.
What are the key properties of 3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 301.39 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 10542335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).