About 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 44546435) has the molecular formula C36H45FO7S3
and a molecular weight of 704.95 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate |
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| PubChem CID | 44546435 |
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| Molecular Formula | C36H45FO7S3 |
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| Molecular Weight | 704.95 g/mol |
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| Exact Mass | 704.23 |
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| IUPAC Name | 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate |
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| SMILES | CSc1ccc(/C=C2/C(C)=C(CC(=O)OCCOCCOCCOCCOC(=O)CCCCC3CCSS3)c3cc(F)ccc32)cc1 |
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| InChI | InChI=1S/C36H45FO7S3/c1-26-32(23-27-7-10-29(45-2)11-8-27)31-12-9-28(37)24-34(31)33(26)25-36(39)44-21-19-42-17-15-40-14-16-41-18-20-43-35(38)6-4-3-5-30-13-22-46-47-30/h7-12,23-24,30H,3-6,13-22,25H2,1-2H3/b32-23- |
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| InChIKey | PSSQASOIHGPNBK-SJIPCVTESA-N |
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| XLogP | 8.12 |
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| TPSA | 80.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 704.95 |
| LogP ≤ 5 | 8.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 44546435) is 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is CSc1ccc(/C=C2/C(C)=C(CC(=O)OCCOCCOCCOCCOC(=O)CCCCC3CCSS3)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is PSSQASOIHGPNBK-SJIPCVTESA-N. The full InChI is InChI=1S/C36H45FO7S3/c1-26-32(23-27-7-10-29(45-2)11-8-27)31-12-9-28(37)24-34(31)33(26)25-36(39)44-21-19-42-17-15-40-14-16-41-18-20-43-35(38)6-4-3-5-30-13-22-46-47-30/h7-12,23-24,30H,3-6,13-22,25H2,1-2H3/b32-23-.
What are the key properties of 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 704.95 g/mol, XLogP of 8.12, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 44546435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).