About (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile (PubChem CID 12793386) has the molecular formula C28H26N4O2
and a molecular weight of 450.54 g/mol. Its IUPAC name is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile |
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| PubChem CID | 12793386 |
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| Molecular Formula | C28H26N4O2 |
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| Molecular Weight | 450.54 g/mol |
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| Exact Mass | 450.21 |
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| IUPAC Name | (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile |
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| SMILES | N#C/C(=C\c1ccccc1OCCN1CCN(c2ccccc2)CC1)c1noc2ccccc12 |
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| InChI | InChI=1S/C28H26N4O2/c29-21-23(28-25-11-5-7-13-27(25)34-30-28)20-22-8-4-6-12-26(22)33-19-18-31-14-16-32(17-15-31)24-9-2-1-3-10-24/h1-13,20H,14-19H2/b23-20+ |
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| InChIKey | QHAZJDXQOWAJDG-BSYVCWPDSA-N |
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| XLogP | 5.09 |
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| TPSA | 65.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 450.54 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile (CID 12793386) is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile is N#C/C(=C\c1ccccc1OCCN1CCN(c2ccccc2)CC1)c1noc2ccccc12.
What is the InChIKey of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile?
The InChIKey is QHAZJDXQOWAJDG-BSYVCWPDSA-N. The full InChI is InChI=1S/C28H26N4O2/c29-21-23(28-25-11-5-7-13-27(25)34-30-28)20-22-8-4-6-12-26(22)33-19-18-31-14-16-32(17-15-31)24-9-2-1-3-10-24/h1-13,20H,14-19H2/b23-20+.
What are the key properties of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile?
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile has a molecular weight of 450.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 12793386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).