About 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 44546370) has the molecular formula C32H37FO6S3
and a molecular weight of 632.84 g/mol. Its IUPAC name is 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)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-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate |
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| PubChem CID | 44546370 |
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| Molecular Formula | C32H37FO6S3 |
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| Molecular Weight | 632.84 g/mol |
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| Exact Mass | 632.17 |
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| IUPAC Name | 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate |
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| SMILES | CC1=C(CC(=O)OCCOCCOC(=O)CCCCC2CCSS2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1 |
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| InChI | InChI=1S/C32H37FO6S3/c1-22-28(19-23-7-10-26(11-8-23)42(2)36)27-12-9-24(33)20-30(27)29(22)21-32(35)39-17-15-37-14-16-38-31(34)6-4-3-5-25-13-18-40-41-25/h7-12,19-20,25H,3-6,13-18,21H2,1-2H3/b28-19- |
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| InChIKey | ZBZBZTUNMOAURF-USHMODERSA-N |
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| XLogP | 7.10 |
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| TPSA | 78.90 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.84 |
| LogP ≤ 5 | 7.10 |
| 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-methylsulfinylphenyl)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-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 44546370) is 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)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-methylsulfinylphenyl)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-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is CC1=C(CC(=O)OCCOCCOC(=O)CCCCC2CCSS2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is ZBZBZTUNMOAURF-USHMODERSA-N. The full InChI is InChI=1S/C32H37FO6S3/c1-22-28(19-23-7-10-26(11-8-23)42(2)36)27-12-9-24(33)20-30(27)29(22)21-32(35)39-17-15-37-14-16-38-31(34)6-4-3-5-25-13-18-40-41-25/h7-12,19-20,25H,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-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 632.84 g/mol, XLogP of 7.10, 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-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 44546370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).