About 1-ethyl-4-(2-ethynylphenyl)benzene
1-ethyl-4-(2-ethynylphenyl)benzene (PubChem CID 142217203) has the molecular formula C16H14
and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-ethyl-4-(2-ethynylphenyl)benzene.
Molecular Properties
| Compound Name | 1-ethyl-4-(2-ethynylphenyl)benzene |
|---|
| PubChem CID | 142217203 |
|---|
| Molecular Formula | C16H14 |
|---|
| Molecular Weight | 206.29 g/mol |
|---|
| Exact Mass | 206.11 |
|---|
| IUPAC Name | 1-ethyl-4-(2-ethynylphenyl)benzene |
|---|
| SMILES | C#Cc1ccccc1-c1ccc(CC)cc1 |
|---|
| InChI | InChI=1S/C16H14/c1-3-13-9-11-15(12-10-13)16-8-6-5-7-14(16)4-2/h2,5-12H,3H2,1H3 |
|---|
| InChIKey | CMCJISBVMBPTGL-UHFFFAOYSA-N |
|---|
| XLogP | 3.90 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 16 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 206.29 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 1-ethyl-4-(2-ethynylphenyl)benzene 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-ethyl-4-(2-ethynylphenyl)benzene?
The IUPAC name of 1-ethyl-4-(2-ethynylphenyl)benzene (CID 142217203) is 1-ethyl-4-(2-ethynylphenyl)benzene.
What is the SMILES notation for 1-ethyl-4-(2-ethynylphenyl)benzene?
The canonical SMILES for 1-ethyl-4-(2-ethynylphenyl)benzene is C#Cc1ccccc1-c1ccc(CC)cc1.
What is the InChIKey of 1-ethyl-4-(2-ethynylphenyl)benzene?
The InChIKey is CMCJISBVMBPTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14/c1-3-13-9-11-15(12-10-13)16-8-6-5-7-14(16)4-2/h2,5-12H,3H2,1H3.
What are the key properties of 1-ethyl-4-(2-ethynylphenyl)benzene?
1-ethyl-4-(2-ethynylphenyl)benzene has a molecular weight of 206.29 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-ethynylphenyl)benzene is sourced from PubChem (CID 142217203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).