About 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 10281873) has the molecular formula C32H31N3O4S2
and a molecular weight of 585.75 g/mol. Its IUPAC name is 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
Molecular Properties
| Compound Name | 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline |
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| PubChem CID | 10281873 |
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| Molecular Formula | C32H31N3O4S2 |
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| Molecular Weight | 585.75 g/mol |
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| Exact Mass | 585.18 |
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| IUPAC Name | 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline |
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| SMILES | Cn1ccnc1/C(=C\c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C32H31N3O4S2/c1-32(2,41(5,38)39)26-20-25-10-7-15-33-30(25)28(21-26)24-9-6-8-22(18-24)19-29(31-34-16-17-35(31)3)23-11-13-27(14-12-23)40(4,36)37/h6-21H,1-5H3/b29-19- |
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| InChIKey | WXIYGOPJJOZHKR-CEUNXORHSA-N |
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| XLogP | 5.91 |
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| TPSA | 98.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.75 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 0 |
| 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 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 10281873) is 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is Cn1ccnc1/C(=C\c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is WXIYGOPJJOZHKR-CEUNXORHSA-N. The full InChI is InChI=1S/C32H31N3O4S2/c1-32(2,41(5,38)39)26-20-25-10-7-15-33-30(25)28(21-26)24-9-6-8-22(18-24)19-29(31-34-16-17-35(31)3)23-11-13-27(14-12-23)40(4,36)37/h6-21H,1-5H3/b29-19-.
What are the key properties of 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 585.75 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 10281873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).