About 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 44546371) has the molecular formula C32H37FO5S3
and a molecular weight of 616.84 g/mol. Its IUPAC name is 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.
Molecular Properties
| Compound Name | 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate |
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| PubChem CID | 44546371 |
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| Molecular Formula | C32H37FO5S3 |
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| Molecular Weight | 616.84 g/mol |
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| Exact Mass | 616.18 |
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| IUPAC Name | 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate |
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| SMILES | CSc1ccc(/C=C2/C(C)=C(CC(=O)OCCOCCOC(=O)CCCCC3CCSS3)c3cc(F)ccc32)cc1 |
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| InChI | InChI=1S/C32H37FO5S3/c1-22-28(19-23-7-10-25(39-2)11-8-23)27-12-9-24(33)20-30(27)29(22)21-32(35)38-17-15-36-14-16-37-31(34)6-4-3-5-26-13-18-40-41-26/h7-12,19-20,26H,3-6,13-18,21H2,1-2H3/b28-19- |
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| InChIKey | GLHKDCRNXBFNLT-USHMODERSA-N |
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| XLogP | 8.08 |
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| TPSA | 61.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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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 | 616.84 |
| LogP ≤ 5 | 8.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 44546371) is 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is CSc1ccc(/C=C2/C(C)=C(CC(=O)OCCOCCOC(=O)CCCCC3CCSS3)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is GLHKDCRNXBFNLT-USHMODERSA-N. The full InChI is InChI=1S/C32H37FO5S3/c1-22-28(19-23-7-10-25(39-2)11-8-23)27-12-9-24(33)20-30(27)29(22)21-32(35)38-17-15-36-14-16-37-31(34)6-4-3-5-26-13-18-40-41-26/h7-12,19-20,26H,3-6,13-18,21H2,1-2H3/b28-19-.
What are the key properties of 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 616.84 g/mol, XLogP of 8.08, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 44546371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).