About 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid
4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid (PubChem CID 89482385) has the molecular formula C33H38N2O8S
and a molecular weight of 622.74 g/mol. Its IUPAC name is 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid.
Molecular Properties
| Compound Name | 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid |
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| PubChem CID | 89482385 |
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| Molecular Formula | C33H38N2O8S |
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| Molecular Weight | 622.74 g/mol |
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| Exact Mass | 622.23 |
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| IUPAC Name | 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid |
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| SMILES | CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCc3cc(C#N)ccc3S(=O)(=O)O)cc2)cc1 |
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| InChI | InChI=1S/C33H38N2O8S/c1-33(2,3)43-32(36)35(4)29-12-7-25(8-13-29)5-6-26-9-14-30(15-10-26)42-22-21-41-20-19-40-18-17-28-23-27(24-34)11-16-31(28)44(37,38)39/h5-16,23H,17-22H2,1-4H3,(H,37,38,39)/b6-5+ |
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| InChIKey | PENRTOWIYUXSHF-AATRIKPKSA-N |
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| XLogP | 6.00 |
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| TPSA | 135.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.74 |
| LogP ≤ 5 | 6.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid?
The IUPAC name of 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid (CID 89482385) is 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid is CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCc3cc(C#N)ccc3S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid?
The InChIKey is PENRTOWIYUXSHF-AATRIKPKSA-N. The full InChI is InChI=1S/C33H38N2O8S/c1-33(2,3)43-32(36)35(4)29-12-7-25(8-13-29)5-6-26-9-14-30(15-10-26)42-22-21-41-20-19-40-18-17-28-23-27(24-34)11-16-31(28)44(37,38)39/h5-16,23H,17-22H2,1-4H3,(H,37,38,39)/b6-5+.
What are the key properties of 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid?
4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid has a molecular weight of 622.74 g/mol, XLogP of 6.00, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid is sourced from PubChem (CID 89482385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).