About (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
(E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride (PubChem CID 155551013) has the molecular formula C30H37BrCl2N2O
and a molecular weight of 592.45 g/mol. Its IUPAC name is (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride.
Molecular Properties
| Compound Name | (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride |
|---|
| PubChem CID | 155551013 |
|---|
| Molecular Formula | C30H37BrCl2N2O |
|---|
| Molecular Weight | 592.45 g/mol |
|---|
| Exact Mass | 590.15 |
|---|
| IUPAC Name | (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride |
|---|
| SMILES | CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1.Cl.Cl |
|---|
| InChI | InChI=1S/C30H35BrN2O.2ClH/c1-23(2)32-18-20-33(21-19-32)28-16-12-26(13-17-28)30(25-10-14-27(31)15-11-25)29(9-6-22-34)24-7-4-3-5-8-24;;/h3-5,7-8,10-17,23,34H,6,9,18-22H2,1-2H3;2*1H/b30-29-;; |
|---|
| InChIKey | KQOSLTWWFIOWBQ-JYOLQUMFSA-N |
|---|
| XLogP | 7.55 |
|---|
| TPSA | 26.71 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 592.45 |
| LogP ≤ 5 | 7.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
|---|
Analyze (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride 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 (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?
The IUPAC name of (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride (CID 155551013) is (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride.
What is the SMILES notation for (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?
The canonical SMILES for (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride is CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1.Cl.Cl.
What is the InChIKey of (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?
The InChIKey is KQOSLTWWFIOWBQ-JYOLQUMFSA-N. The full InChI is InChI=1S/C30H35BrN2O.2ClH/c1-23(2)32-18-20-33(21-19-32)28-16-12-26(13-17-28)30(25-10-14-27(31)15-11-25)29(9-6-22-34)24-7-4-3-5-8-24;;/h3-5,7-8,10-17,23,34H,6,9,18-22H2,1-2H3;2*1H/b30-29-;;.
What are the key properties of (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?
(E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride has a molecular weight of 592.45 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride is sourced from PubChem (CID 155551013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).