About 6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 73333294) has the molecular formula C26H28FNO6S
and a molecular weight of 501.58 g/mol. Its IUPAC name is 6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
Molecular Properties
| Compound Name | 6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate |
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| PubChem CID | 73333294 |
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| Molecular Formula | C26H28FNO6S |
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| Molecular Weight | 501.58 g/mol |
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| Exact Mass | 501.16 |
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| IUPAC Name | 6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate |
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| SMILES | CC1=C(CC(=O)OCCCCCCO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1 |
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| InChI | InChI=1S/C26H28FNO6S/c1-18-23(15-19-7-10-21(11-8-19)35(2)32)22-12-9-20(27)16-25(22)24(18)17-26(29)33-13-5-3-4-6-14-34-28(30)31/h7-12,15-16H,3-6,13-14,17H2,1-2H3/b23-15- |
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| InChIKey | BZPVYMALFYQVCD-HAHDFKILSA-N |
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| XLogP | 5.59 |
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| TPSA | 95.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.58 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 73333294) is 6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is CC1=C(CC(=O)OCCCCCCO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of 6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is BZPVYMALFYQVCD-HAHDFKILSA-N. The full InChI is InChI=1S/C26H28FNO6S/c1-18-23(15-19-7-10-21(11-8-19)35(2)32)22-12-9-20(27)16-25(22)24(18)17-26(29)33-13-5-3-4-6-14-34-28(30)31/h7-12,15-16H,3-6,13-14,17H2,1-2H3/b23-15-.
What are the key properties of 6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 501.58 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxyhexyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 73333294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).