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

C20H18O4 — CID 3077353

IUPAC1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(c4ccc(OC)cc4)(CO2)CO3)cc1
InChIInChI=1S/C20H18O4/c1-3-15-4-6-17(7-5-15)20-22-12-19(13-23-20,14-24-20)16-8-10-18(21-2)11-9-16/h1,4-11H,12-14H2,2H3
InChIKeyWDFFRMNAEXESPD-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.80
Rot. Bonds3

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

1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3077353) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3077353
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(c4ccc(OC)cc4)(CO2)CO3)cc1
InChIInChI=1S/C20H18O4/c1-3-15-4-6-17(7-5-15)20-22-12-19(13-23-20,14-24-20)16-8-10-18(21-2)11-9-16/h1,4-11H,12-14H2,2H3
InChIKeyWDFFRMNAEXESPD-UHFFFAOYSA-N
XLogP2.80
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 3077353) is 1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane is C#Cc1ccc(C23OCC(c4ccc(OC)cc4)(CO2)CO3)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is WDFFRMNAEXESPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-3-15-4-6-17(7-5-15)20-22-12-19(13-23-20,14-24-20)16-8-10-18(21-2)11-9-16/h1,4-11H,12-14H2,2H3.
What are the key properties of 1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 322.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3077353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).