About (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile
(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile (PubChem CID 58282390) has the molecular formula C34H44N2O2
and a molecular weight of 512.74 g/mol. Its IUPAC name is (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile |
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| PubChem CID | 58282390 |
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| Molecular Formula | C34H44N2O2 |
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| Molecular Weight | 512.74 g/mol |
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| Exact Mass | 512.34 |
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| IUPAC Name | (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile |
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| SMILES | [C-]#[N+]/C(=C\c1cc(C)c(C)cc1OCCCCCC)c1cc(OCCCCCC)c(/C(C#N)=C/C)cc1C |
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| InChI | InChI=1S/C34H44N2O2/c1-8-11-13-15-17-37-33-21-26(5)25(4)19-29(33)22-32(36-7)30-23-34(38-18-16-14-12-9-2)31(20-27(30)6)28(10-3)24-35/h10,19-23H,8-9,11-18H2,1-6H3/b28-10+,32-22- |
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| InChIKey | STQYMLWEAVGHNJ-HMAXJQFMSA-N |
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| XLogP | 9.87 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.74 |
| LogP ≤ 5 | 9.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile?
The IUPAC name of (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile (CID 58282390) is (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile is [C-]#[N+]/C(=C\c1cc(C)c(C)cc1OCCCCCC)c1cc(OCCCCCC)c(/C(C#N)=C/C)cc1C.
What is the InChIKey of (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile?
The InChIKey is STQYMLWEAVGHNJ-HMAXJQFMSA-N. The full InChI is InChI=1S/C34H44N2O2/c1-8-11-13-15-17-37-33-21-26(5)25(4)19-29(33)22-32(36-7)30-23-34(38-18-16-14-12-9-2)31(20-27(30)6)28(10-3)24-35/h10,19-23H,8-9,11-18H2,1-6H3/b28-10+,32-22-.
What are the key properties of (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile?
(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile has a molecular weight of 512.74 g/mol, XLogP of 9.87, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile is sourced from PubChem (CID 58282390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).