About (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile
(Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile (PubChem CID 101431706) has the molecular formula C50H68N2O6
and a molecular weight of 793.10 g/mol. Its IUPAC name is (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile |
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| PubChem CID | 101431706 |
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| Molecular Formula | C50H68N2O6 |
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| Molecular Weight | 793.10 g/mol |
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| Exact Mass | 792.51 |
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| IUPAC Name | (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile |
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| SMILES | COc1cc(/C=C(\C#N)c2ccc(OCCCCCCCCCCCCO)cc2)c(OC)cc1/C=C(\C#N)c1ccc(OCCCCCCCCCCCCO)cc1 |
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| InChI | InChI=1S/C50H68N2O6/c1-55-49-37-44(36-46(40-52)42-25-29-48(30-26-42)58-34-22-18-14-10-6-4-8-12-16-20-32-54)50(56-2)38-43(49)35-45(39-51)41-23-27-47(28-24-41)57-33-21-17-13-9-5-3-7-11-15-19-31-53/h23-30,35-38,53-54H,3-22,31-34H2,1-2H3/b45-35+,46-36+ |
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| InChIKey | JAURXXFAVICRPJ-HZOSDRPUSA-N |
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| XLogP | 12.38 |
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| TPSA | 124.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 32 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 793.10 |
| LogP ≤ 5 | 12.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Analyze (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile (CID 101431706) is (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)c2ccc(OCCCCCCCCCCCCO)cc2)c(OC)cc1/C=C(\C#N)c1ccc(OCCCCCCCCCCCCO)cc1.
What is the InChIKey of (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile?
The InChIKey is JAURXXFAVICRPJ-HZOSDRPUSA-N. The full InChI is InChI=1S/C50H68N2O6/c1-55-49-37-44(36-46(40-52)42-25-29-48(30-26-42)58-34-22-18-14-10-6-4-8-12-16-20-32-54)50(56-2)38-43(49)35-45(39-51)41-23-27-47(28-24-41)57-33-21-17-13-9-5-3-7-11-15-19-31-53/h23-30,35-38,53-54H,3-22,31-34H2,1-2H3/b45-35+,46-36+.
What are the key properties of (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile?
(Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile has a molecular weight of 793.10 g/mol, XLogP of 12.38, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 101431706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).