About 1-Phenyl-2-(4-prop-2-enylcyclohexyl)benzene
1-Phenyl-2-(4-prop-2-enylcyclohexyl)benzene (PubChem CID 174875446) has the molecular formula C21H24
and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-phenyl-2-(4-prop-2-enylcyclohexyl)benzene.
Molecular Properties
| Compound Name | 1-Phenyl-2-(4-prop-2-enylcyclohexyl)benzene |
|---|
| PubChem CID | 174875446 |
|---|
| Molecular Formula | C21H24 |
|---|
| Molecular Weight | 276.40 g/mol |
|---|
| Exact Mass | 276.19 |
|---|
| IUPAC Name | 1-phenyl-2-(4-prop-2-enylcyclohexyl)benzene |
|---|
| SMILES | C=CCC1CCC(CC1)C2=CC=CC=C2C3=CC=CC=C3 |
|---|
| InChI | InChI=1S/C21H24/c1-2-8-17-13-15-19(16-14-17)21-12-7-6-11-20(21)18-9-4-3-5-10-18/h2-7,9-12,17,19H,1,8,13-16H2 |
|---|
| InChIKey | LCERHSUMHRPNBP-UHFFFAOYSA-N |
|---|
| XLogP | 6.90 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 21 |
|---|
| Complexity | 304 |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 276.40 |
| LogP ≤ 5 | 6.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze 1-Phenyl-2-(4-prop-2-enylcyclohexyl)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-Phenyl-2-(4-prop-2-enylcyclohexyl)benzene?
The IUPAC name of 1-Phenyl-2-(4-prop-2-enylcyclohexyl)benzene (CID 174875446) is 1-phenyl-2-(4-prop-2-enylcyclohexyl)benzene.
What is the SMILES notation for 1-Phenyl-2-(4-prop-2-enylcyclohexyl)benzene?
The canonical SMILES for 1-Phenyl-2-(4-prop-2-enylcyclohexyl)benzene is C=CCC1CCC(CC1)C2=CC=CC=C2C3=CC=CC=C3.
What is the InChIKey of 1-Phenyl-2-(4-prop-2-enylcyclohexyl)benzene?
The InChIKey is LCERHSUMHRPNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24/c1-2-8-17-13-15-19(16-14-17)21-12-7-6-11-20(21)18-9-4-3-5-10-18/h2-7,9-12,17,19H,1,8,13-16H2.
What are the key properties of 1-Phenyl-2-(4-prop-2-enylcyclohexyl)benzene?
1-Phenyl-2-(4-prop-2-enylcyclohexyl)benzene has a molecular weight of 276.40 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Phenyl-2-(4-prop-2-enylcyclohexyl)benzene is sourced from PubChem (CID 174875446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).