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

C19H15FO3 — CID 3076503

IUPAC1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(c4ccccc4F)(CO2)CO3)cc1
InChIInChI=1S/C19H15FO3/c1-2-14-7-9-15(10-8-14)19-21-11-18(12-22-19,13-23-19)16-5-3-4-6-17(16)20/h1,3-10H,11-13H2
InChIKeyBJBGXPREQPCNLN-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.93
Rot. Bonds2

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

1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3076503) has the molecular formula C19H15FO3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3076503
Molecular FormulaC19H15FO3
Molecular Weight310.32 g/mol
Exact Mass310.10
IUPAC Name1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(c4ccccc4F)(CO2)CO3)cc1
InChIInChI=1S/C19H15FO3/c1-2-14-7-9-15(10-8-14)19-21-11-18(12-22-19,13-23-19)16-5-3-4-6-17(16)20/h1,3-10H,11-13H2
InChIKeyBJBGXPREQPCNLN-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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Related Compounds

1-(4-Ethynylphenyl)-4-propyl-2,6,7-trioxabicyclo(2.2.2)octane
CID 115223
2,6,7-Trioxabicyclo(2.2.2)octane, 4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-
CID 176088
Orthobenzoic acid, p-fluoro-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175729
Orthobenzoic acid, p-fluoro-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175730
2,6,7-Trioxabicyclo(2.2.2)octane, 4-cyclohexyl-1-(4-ethylnylphenyl)-
CID 176087
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-(3-methoxy-1-propynyl)phenyl)-4-propyl-
CID 3065682
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-(phenylethynyl)phenyl)-4-propyl-
CID 3065683
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-(3,3-dimethyl-1-butynyl)phenyl)-4-propyl-
CID 3065684
Silane, ((4-(4-cyclohexyl-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)phenyl)ethynyl)trimethyl-
CID 3065687
Silane, ((4-(4-pentyl-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)phenyl)ethynyl)trimethyl-
CID 3065690
2,6,7-Trioxabicyclo(2.2.2)octane, 4-ethyl-1-(4-ethynylphenyl)-
CID 3065691
2,6,7-Trioxabicyclo(2.2.2)octane, 4-butyl-1-(4-ethynylphenyl)-
CID 3065692

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 3076503) is 1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane is C#Cc1ccc(C23OCC(c4ccccc4F)(CO2)CO3)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is BJBGXPREQPCNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO3/c1-2-14-7-9-15(10-8-14)19-21-11-18(12-22-19,13-23-19)16-5-3-4-6-17(16)20/h1,3-10H,11-13H2.
What are the key properties of 1-(4-ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
1-(4-ethynylphenyl)-4-(2-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-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3076503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).