About [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate
[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate (PubChem CID 126606441) has the molecular formula C30H33F3O4S
and a molecular weight of 546.65 g/mol. Its IUPAC name is [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate.
Molecular Properties
| Compound Name | [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate |
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| PubChem CID | 126606441 |
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| Molecular Formula | C30H33F3O4S |
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| Molecular Weight | 546.65 g/mol |
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| Exact Mass | 546.21 |
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| IUPAC Name | [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate |
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| SMILES | C=CC(=O)OCC(C)(C)CCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)sc2c1 |
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| InChI | InChI=1S/C30H33F3O4S/c1-5-7-8-9-20-10-13-23(25(16-20)30(31,32)33)24-17-21-11-12-22(18-26(21)38-28(24)35)36-15-14-29(3,4)19-37-27(34)6-2/h6,10-13,16-18H,2,5,7-9,14-15,19H2,1,3-4H3 |
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| InChIKey | SMBVZSHXEOQZCV-UHFFFAOYSA-N |
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| XLogP | 8.20 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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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 | 546.65 |
| LogP ≤ 5 | 8.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate?
The IUPAC name of [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate (CID 126606441) is [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate.
What is the SMILES notation for [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate?
The canonical SMILES for [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate is C=CC(=O)OCC(C)(C)CCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)sc2c1.
What is the InChIKey of [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate?
The InChIKey is SMBVZSHXEOQZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O4S/c1-5-7-8-9-20-10-13-23(25(16-20)30(31,32)33)24-17-21-11-12-22(18-26(21)38-28(24)35)36-15-14-29(3,4)19-37-27(34)6-2/h6,10-13,16-18H,2,5,7-9,14-15,19H2,1,3-4H3.
What are the key properties of [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate?
[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate has a molecular weight of 546.65 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate is sourced from PubChem (CID 126606441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).