About 1-bromo-4-(4-heptylphenyl)benzene
1-bromo-4-(4-heptylphenyl)benzene (PubChem CID 618710) has the molecular formula C19H23Br
and a molecular weight of 331.30 g/mol. Its IUPAC name is 1-bromo-4-(4-heptylphenyl)benzene.
Molecular Properties
| Compound Name | 1-bromo-4-(4-heptylphenyl)benzene |
|---|
| PubChem CID | 618710 |
|---|
| Molecular Formula | C19H23Br |
|---|
| Molecular Weight | 331.30 g/mol |
|---|
| Exact Mass | 330.10 |
|---|
| IUPAC Name | 1-bromo-4-(4-heptylphenyl)benzene |
|---|
| SMILES | CCCCCCCc1ccc(-c2ccc(Br)cc2)cc1 |
|---|
| InChI | InChI=1S/C19H23Br/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(20)15-13-18/h8-15H,2-7H2,1H3 |
|---|
| InChIKey | RJQRJLCQHIMUQO-UHFFFAOYSA-N |
|---|
| XLogP | 6.63 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 20 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 331.30 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-bromo-4-(4-heptylphenyl)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-bromo-4-(4-heptylphenyl)benzene?
The IUPAC name of 1-bromo-4-(4-heptylphenyl)benzene (CID 618710) is 1-bromo-4-(4-heptylphenyl)benzene.
What is the SMILES notation for 1-bromo-4-(4-heptylphenyl)benzene?
The canonical SMILES for 1-bromo-4-(4-heptylphenyl)benzene is CCCCCCCc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-(4-heptylphenyl)benzene?
The InChIKey is RJQRJLCQHIMUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Br/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(20)15-13-18/h8-15H,2-7H2,1H3.
What are the key properties of 1-bromo-4-(4-heptylphenyl)benzene?
1-bromo-4-(4-heptylphenyl)benzene has a molecular weight of 331.30 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-heptylphenyl)benzene is sourced from PubChem (CID 618710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).