About 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 46842948) has the molecular formula C32H40N2O8S
and a molecular weight of 612.75 g/mol. Its IUPAC name is 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate |
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| PubChem CID | 46842948 |
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| Molecular Formula | C32H40N2O8S |
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| Molecular Weight | 612.75 g/mol |
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| Exact Mass | 612.25 |
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| IUPAC Name | 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cn2)cc1 |
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| InChI | InChI=1S/C32H40N2O8S/c1-25-6-15-29(16-7-25)43(36,37)41-23-21-39-19-18-38-20-22-40-30-17-12-27(24-33-30)9-8-26-10-13-28(14-11-26)34(5)31(35)42-32(2,3)4/h6-17,24H,18-23H2,1-5H3/b9-8+ |
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| InChIKey | MDBUGPWBKWJULZ-CMDGGOBGSA-N |
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| XLogP | 5.75 |
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| TPSA | 113.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.75 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 46842948) is 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cn2)cc1.
What is the InChIKey of 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is MDBUGPWBKWJULZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C32H40N2O8S/c1-25-6-15-29(16-7-25)43(36,37)41-23-21-39-19-18-38-20-22-40-30-17-12-27(24-33-30)9-8-26-10-13-28(14-11-26)34(5)31(35)42-32(2,3)4/h6-17,24H,18-23H2,1-5H3/b9-8+.
What are the key properties of 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 612.75 g/mol, XLogP of 5.75, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 46842948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).