About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile (PubChem CID 11752310) has the molecular formula C29H37NO4S
and a molecular weight of 495.69 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile.
Molecular Properties
| Compound Name | (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile |
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| PubChem CID | 11752310 |
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| Molecular Formula | C29H37NO4S |
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| Molecular Weight | 495.69 g/mol |
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| Exact Mass | 495.24 |
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| IUPAC Name | (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile |
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| SMILES | CC(C)CO/C=C/c1ccc(S(=O)(=O)/C(C#N)=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 |
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| InChI | InChI=1S/C29H37NO4S/c1-20(2)19-34-14-13-21-9-11-23(12-10-21)35(32,33)24(18-30)15-22-16-25(28(3,4)5)27(31)26(17-22)29(6,7)8/h9-17,20,31H,19H2,1-8H3/b14-13+,24-15+ |
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| InChIKey | XCHZCGQBHDISCP-YJEIEFPCSA-N |
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| XLogP | 6.97 |
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| TPSA | 87.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.69 |
| LogP ≤ 5 | 6.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile (CID 11752310) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile is CC(C)CO/C=C/c1ccc(S(=O)(=O)/C(C#N)=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile?
The InChIKey is XCHZCGQBHDISCP-YJEIEFPCSA-N. The full InChI is InChI=1S/C29H37NO4S/c1-20(2)19-34-14-13-21-9-11-23(12-10-21)35(32,33)24(18-30)15-22-16-25(28(3,4)5)27(31)26(17-22)29(6,7)8/h9-17,20,31H,19H2,1-8H3/b14-13+,24-15+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile has a molecular weight of 495.69 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile is sourced from PubChem (CID 11752310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).