About 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate
4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 70008446) has the molecular formula C24H24FNO7S
and a molecular weight of 489.52 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate.
Molecular Properties
| Compound Name | 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate |
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| PubChem CID | 70008446 |
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| Molecular Formula | C24H24FNO7S |
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| Molecular Weight | 489.52 g/mol |
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| Exact Mass | 489.13 |
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| IUPAC Name | 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate |
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| SMILES | CC1=C(CC(=O)OCCCCO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C24H24FNO7S/c1-16-21(13-17-5-8-19(9-6-17)34(2,30)31)20-10-7-18(25)14-23(20)22(16)15-24(27)32-11-3-4-12-33-26(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b21-13- |
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| InChIKey | XJJDEARDTLPIME-BKUYFWCQSA-N |
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| XLogP | 4.48 |
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| TPSA | 112.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 489.52 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate (CID 70008446) is 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate is CC1=C(CC(=O)OCCCCO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is XJJDEARDTLPIME-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H24FNO7S/c1-16-21(13-17-5-8-19(9-6-17)34(2,30)31)20-10-7-18(25)14-23(20)22(16)15-24(27)32-11-3-4-12-33-26(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b21-13-.
What are the key properties of 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate?
4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 489.52 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 70008446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).