1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C22H22O3 — CID 3065683

IUPAC1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(C#Cc4ccccc4)cc3)(OC1)OC2
InChIInChI=1S/C22H22O3/c1-2-14-21-15-23-22(24-16-21,25-17-21)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-7,10-13H,2,14-17H2,1H3
InChIKeyNAJAUVRXYGFKHF-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.06
Rot. Bonds3

About 1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3065683) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3065683
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(C#Cc4ccccc4)cc3)(OC1)OC2
InChIInChI=1S/C22H22O3/c1-2-14-21-15-23-22(24-16-21,25-17-21)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-7,10-13H,2,14-17H2,1H3
InChIKeyNAJAUVRXYGFKHF-UHFFFAOYSA-N
XLogP4.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 3065683) is 1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(c3ccc(C#Cc4ccccc4)cc3)(OC1)OC2.
What is the InChIKey of 1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is NAJAUVRXYGFKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-2-14-21-15-23-22(24-16-21,25-17-21)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-7,10-13H,2,14-17H2,1H3.
What are the key properties of 1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 334.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenylethynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3065683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).