About (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 12793428) has the molecular formula C22H21Cl2N3O2
and a molecular weight of 430.34 g/mol. Its IUPAC name is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride.
Molecular Properties
| Compound Name | (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride |
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| PubChem CID | 12793428 |
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| Molecular Formula | C22H21Cl2N3O2 |
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| Molecular Weight | 430.34 g/mol |
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| Exact Mass | 429.10 |
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| IUPAC Name | (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride |
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| SMILES | Cl.N#C/C(=C\c1ccccc1OCCN1CCCC1)c1noc2ccc(Cl)cc12 |
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| InChI | InChI=1S/C22H20ClN3O2.ClH/c23-18-7-8-21-19(14-18)22(25-28-21)17(15-24)13-16-5-1-2-6-20(16)27-12-11-26-9-3-4-10-26;/h1-2,5-8,13-14H,3-4,9-12H2;1H/b17-13+; |
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| InChIKey | QFOFRPGKAFVJKS-IWSIBTJSSA-N |
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| XLogP | 5.44 |
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| TPSA | 62.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 430.34 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride (CID 12793428) is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride is Cl.N#C/C(=C\c1ccccc1OCCN1CCCC1)c1noc2ccc(Cl)cc12.
What is the InChIKey of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?
The InChIKey is QFOFRPGKAFVJKS-IWSIBTJSSA-N. The full InChI is InChI=1S/C22H20ClN3O2.ClH/c23-18-7-8-21-19(14-18)22(25-28-21)17(15-24)13-16-5-1-2-6-20(16)27-12-11-26-9-3-4-10-26;/h1-2,5-8,13-14H,3-4,9-12H2;1H/b17-13+;.
What are the key properties of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 430.34 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).