1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane

C19H15FO3 — CID 3076502

IUPAC1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(c4cccc(F)c4)(CO2)CO3)cc1
InChIInChI=1S/C19H15FO3/c1-2-14-6-8-15(9-7-14)19-21-11-18(12-22-19,13-23-19)16-4-3-5-17(20)10-16/h1,3-10H,11-13H2
InChIKeyHAVKSOAZTDSJKS-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.93
Rot. Bonds2

About 1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane

1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3076502) has the molecular formula C19H15FO3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3076502
Molecular FormulaC19H15FO3
Molecular Weight310.32 g/mol
Exact Mass310.10
IUPAC Name1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(c4cccc(F)c4)(CO2)CO3)cc1
InChIInChI=1S/C19H15FO3/c1-2-14-6-8-15(9-7-14)19-21-11-18(12-22-19,13-23-19)16-4-3-5-17(20)10-16/h1,3-10H,11-13H2
InChIKeyHAVKSOAZTDSJKS-UHFFFAOYSA-N
XLogP2.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.93
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-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 3076502) is 1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane is C#Cc1ccc(C23OCC(c4cccc(F)c4)(CO2)CO3)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is HAVKSOAZTDSJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO3/c1-2-14-6-8-15(9-7-14)19-21-11-18(12-22-19,13-23-19)16-4-3-5-17(20)10-16/h1,3-10H,11-13H2.
What are the key properties of 1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 310.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenyl)-4-(3-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3076502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).