About [5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate
[5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate (PubChem CID 21049268) has the molecular formula C28H32FNO6S
and a molecular weight of 529.63 g/mol. Its IUPAC name is [5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate.
Molecular Properties
| Compound Name | [5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate |
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| PubChem CID | 21049268 |
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| Molecular Formula | C28H32FNO6S |
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| Molecular Weight | 529.63 g/mol |
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| Exact Mass | 529.19 |
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| IUPAC Name | [5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate |
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| SMILES | COc1cc(-c2ccc(N(C)C)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCC=C(C)C)c(F)c1 |
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| InChI | InChI=1S/C28H32FNO6S/c1-18(2)14-15-35-24-13-10-20(16-23(24)29)26-25(33-5)17-22(19-8-11-21(12-9-19)30(3)4)27(34-6)28(26)36-37(7,31)32/h8-14,16-17H,15H2,1-7H3 |
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| InChIKey | KWSPIEPOESOOLS-UHFFFAOYSA-N |
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| XLogP | 5.93 |
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| TPSA | 74.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.63 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate?
The IUPAC name of [5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate (CID 21049268) is [5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate is COc1cc(-c2ccc(N(C)C)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCC=C(C)C)c(F)c1.
What is the InChIKey of [5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate?
The InChIKey is KWSPIEPOESOOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO6S/c1-18(2)14-15-35-24-13-10-20(16-23(24)29)26-25(33-5)17-22(19-8-11-21(12-9-19)30(3)4)27(34-6)28(26)36-37(7,31)32/h8-14,16-17H,15H2,1-7H3.
What are the key properties of [5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate?
[5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate has a molecular weight of 529.63 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate is sourced from PubChem (CID 21049268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).