About methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 66873869) has the molecular formula C30H27NO5S
and a molecular weight of 513.62 g/mol. Its IUPAC name is methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate |
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| PubChem CID | 66873869 |
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| Molecular Formula | C30H27NO5S |
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| Molecular Weight | 513.62 g/mol |
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| Exact Mass | 513.16 |
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| IUPAC Name | methyl 4-[[3-[4-(hydroxymethyl)phenyl]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)CCC2=Cc1cccc(-c2ccc(CO)cc2)c1 |
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| InChI | InChI=1S/C30H27NO5S/c1-20-6-13-26(14-7-20)37(34,35)31-28-15-12-25(27(28)18-29(31)30(33)36-2)17-22-4-3-5-24(16-22)23-10-8-21(19-32)9-11-23/h3-11,13-14,16-18,32H,12,15,19H2,1-2H3 |
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| InChIKey | KNOHSFQAMIZSDO-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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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 | 6 |
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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 | 513.62 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate (CID 66873869) is methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate is COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)CCC2=Cc1cccc(-c2ccc(CO)cc2)c1.
What is the InChIKey of methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is KNOHSFQAMIZSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO5S/c1-20-6-13-26(14-7-20)37(34,35)31-28-15-12-25(27(28)18-29(31)30(33)36-2)17-22-4-3-5-24(16-22)23-10-8-21(19-32)9-11-23/h3-11,13-14,16-18,32H,12,15,19H2,1-2H3.
What are the key properties of methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 66873869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).