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

C19H16O3 — CID 3065696

IUPAC1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(c4ccccc4)(CO2)CO3)cc1
InChIInChI=1S/C19H16O3/c1-2-15-8-10-17(11-9-15)19-20-12-18(13-21-19,14-22-19)16-6-4-3-5-7-16/h1,3-11H,12-14H2
InChIKeyBOKMQIMWCQSWHF-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.79
Rot. Bonds2

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

1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3065696) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3065696
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(c4ccccc4)(CO2)CO3)cc1
InChIInChI=1S/C19H16O3/c1-2-15-8-10-17(11-9-15)19-20-12-18(13-21-19,14-22-19)16-6-4-3-5-7-16/h1,3-11H,12-14H2
InChIKeyBOKMQIMWCQSWHF-UHFFFAOYSA-N
XLogP2.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.79
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-3-carbonitrile, 4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-
CID 183889
4-(1,1-Dimethylethyl)-1-phenyl-2,6,7-trioxabicyclo(2.2.2)octane
CID 155394
2,6,7-Trioxabicyclo(2.2.2)octane, 4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-
CID 176088
3,9-Bis(4-methylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 748575
Silane, ((4-(4-(2-propenyl)-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)phenyl)ethynyl)trimethyl-
CID 3075947
Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol
CID 155393
Orthobenzoic acid, p-fluoro-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175730
Orthobenzoic acid, p-cyano-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175737
2,6,7-Trioxabicyclo(2.2.2)octane, 4-cyclohexyl-1-(4-ethylnylphenyl)-
CID 176087
Orthobenzoic acid, cyclic ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol
CID 3054001
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-(3-methoxy-1-propynyl)phenyl)-4-propyl-
CID 3065682

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 3065696) is 1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane is C#Cc1ccc(C23OCC(c4ccccc4)(CO2)CO3)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is BOKMQIMWCQSWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c1-2-15-8-10-17(11-9-15)19-20-12-18(13-21-19,14-22-19)16-6-4-3-5-7-16/h1,3-11H,12-14H2.
What are the key properties of 1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-(4-ethynylphenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 292.33 g/mol, XLogP of 2.79, 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-phenyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3065696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).