About methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 66873504) has the molecular formula C29H25NO5S
and a molecular weight of 499.59 g/mol. Its IUPAC name is methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate.
Molecular Properties
| Compound Name | methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate |
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| PubChem CID | 66873504 |
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| Molecular Formula | C29H25NO5S |
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| Molecular Weight | 499.59 g/mol |
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| Exact Mass | 499.15 |
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| IUPAC Name | methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate |
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| SMILES | COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)CC/C2=C\c1cccc(-c2ccc(O)cc2)c1 |
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| InChI | InChI=1S/C29H25NO5S/c1-19-6-13-25(14-7-19)36(33,34)30-27-15-10-23(26(27)18-28(30)29(32)35-2)17-20-4-3-5-22(16-20)21-8-11-24(31)12-9-21/h3-9,11-14,16-18,31H,10,15H2,1-2H3/b23-17+ |
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| InChIKey | LGZUIMQXJZZZOF-HAVVHWLPSA-N |
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| XLogP | 5.68 |
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| TPSA | 85.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 499.59 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate (CID 66873504) is methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate is COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)CC/C2=C\c1cccc(-c2ccc(O)cc2)c1.
What is the InChIKey of methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is LGZUIMQXJZZZOF-HAVVHWLPSA-N. The full InChI is InChI=1S/C29H25NO5S/c1-19-6-13-25(14-7-19)36(33,34)30-27-15-10-23(26(27)18-28(30)29(32)35-2)17-20-4-3-5-22(16-20)21-8-11-24(31)12-9-21/h3-9,11-14,16-18,31H,10,15H2,1-2H3/b23-17+.
What are the key properties of methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 66873504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).