About (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide (PubChem CID 142829904) has the molecular formula C29H31ClN4O3
and a molecular weight of 519.05 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide.
Molecular Properties
| Compound Name | (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide |
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| PubChem CID | 142829904 |
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| Molecular Formula | C29H31ClN4O3 |
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| Molecular Weight | 519.05 g/mol |
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| Exact Mass | 518.21 |
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| IUPAC Name | (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide |
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| SMILES | [H]/N=C/C(=C(/Oc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccc(Cl)cc1)N1CCN(C(C)C)CC1 |
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| InChI | InChI=1S/C29H31ClN4O3/c1-20(2)33-15-17-34(18-16-33)27(19-31)28(29(36)32-24-9-7-23(30)8-10-24)37-26-13-5-22(6-14-26)21-3-11-25(35)12-4-21/h3-14,19-20,31,35H,15-18H2,1-2H3,(H,32,36)/b28-27-,31-19+ |
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| InChIKey | KDBIUIBPGXBHOR-HHLMRJFZSA-N |
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| XLogP | 5.62 |
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| TPSA | 88.89 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.05 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide (CID 142829904) is (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide is [H]/N=C/C(=C(/Oc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccc(Cl)cc1)N1CCN(C(C)C)CC1.
What is the InChIKey of (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide?
The InChIKey is KDBIUIBPGXBHOR-HHLMRJFZSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-20(2)33-15-17-34(18-16-33)27(19-31)28(29(36)32-24-9-7-23(30)8-10-24)37-26-13-5-22(6-14-26)21-3-11-25(35)12-4-21/h3-14,19-20,31,35H,15-18H2,1-2H3,(H,32,36)/b28-27-,31-19+.
What are the key properties of (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide?
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide has a molecular weight of 519.05 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 142829904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).