About [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate
[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate (PubChem CID 91027654) has the molecular formula C30H27F3O4S
and a molecular weight of 540.60 g/mol. Its IUPAC name is [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate.
Molecular Properties
| Compound Name | [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate |
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| PubChem CID | 91027654 |
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| Molecular Formula | C30H27F3O4S |
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| Molecular Weight | 540.60 g/mol |
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| Exact Mass | 540.16 |
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| IUPAC Name | [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate |
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| SMILES | CCCC(=O)OOc1ccc(SCC=C(C#Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)cc2)cc1C |
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| InChI | InChI=1S/C30H27F3O4S/c1-4-5-29(34)37-36-28-17-16-27(20-21(28)2)38-19-18-24(9-6-22-7-14-26(35-3)15-8-22)23-10-12-25(13-11-23)30(31,32)33/h7-8,10-18,20H,4-5,19H2,1-3H3 |
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| InChIKey | HUAYJVKFCIUVPK-UHFFFAOYSA-N |
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| XLogP | 7.89 |
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| TPSA | 44.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.60 |
| LogP ≤ 5 | 7.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate?
The IUPAC name of [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate (CID 91027654) is [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate.
What is the SMILES notation for [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate?
The canonical SMILES for [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate is CCCC(=O)OOc1ccc(SCC=C(C#Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate?
The InChIKey is HUAYJVKFCIUVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3O4S/c1-4-5-29(34)37-36-28-17-16-27(20-21(28)2)38-19-18-24(9-6-22-7-14-26(35-3)15-8-22)23-10-12-25(13-11-23)30(31,32)33/h7-8,10-18,20H,4-5,19H2,1-3H3.
What are the key properties of [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate?
[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate has a molecular weight of 540.60 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate is sourced from PubChem (CID 91027654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).