About methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate
methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate (PubChem CID 67287587) has the molecular formula C28H32N2O7S
and a molecular weight of 540.64 g/mol. Its IUPAC name is methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate.
Molecular Properties
| Compound Name | methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate |
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| PubChem CID | 67287587 |
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| Molecular Formula | C28H32N2O7S |
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| Molecular Weight | 540.64 g/mol |
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| Exact Mass | 540.19 |
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| IUPAC Name | methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate |
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| SMILES | COC(=O)c1cc(NS(C)(=O)=O)ccc1/C=C/c1cc(-c2ccc(OC)[nH]c2=O)cc(C(C)(C)C)c1OC |
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| InChI | InChI=1S/C28H32N2O7S/c1-28(2,3)23-15-19(21-12-13-24(35-4)29-26(21)31)14-18(25(23)36-5)9-8-17-10-11-20(30-38(7,33)34)16-22(17)27(32)37-6/h8-16,30H,1-7H3,(H,29,31)/b9-8+ |
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| InChIKey | HNMANTFAQSCEKE-CMDGGOBGSA-N |
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| XLogP | 4.69 |
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| TPSA | 123.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.64 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate?
The IUPAC name of methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate (CID 67287587) is methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate.
What is the SMILES notation for methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate?
The canonical SMILES for methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate is COC(=O)c1cc(NS(C)(=O)=O)ccc1/C=C/c1cc(-c2ccc(OC)[nH]c2=O)cc(C(C)(C)C)c1OC.
What is the InChIKey of methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate?
The InChIKey is HNMANTFAQSCEKE-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H32N2O7S/c1-28(2,3)23-15-19(21-12-13-24(35-4)29-26(21)31)14-18(25(23)36-5)9-8-17-10-11-20(30-38(7,33)34)16-22(17)27(32)37-6/h8-16,30H,1-7H3,(H,29,31)/b9-8+.
What are the key properties of methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate?
methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate has a molecular weight of 540.64 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate is sourced from PubChem (CID 67287587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).