About prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate
prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate (PubChem CID 19605224) has the molecular formula C29H35FN2O5S
and a molecular weight of 542.67 g/mol. Its IUPAC name is prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate.
Molecular Properties
| Compound Name | prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate |
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| PubChem CID | 19605224 |
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| Molecular Formula | C29H35FN2O5S |
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| Molecular Weight | 542.67 g/mol |
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| Exact Mass | 542.23 |
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| IUPAC Name | prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate |
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| SMILES | C=CCOC(=O)Cc1ccc(CS(=O)C2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C29H35FN2O5S/c1-2-17-37-29(35)18-23-8-10-24(11-9-23)21-38(36)28-19-27(34)32(28)20-26(33)31-16-6-4-3-5-7-22-12-14-25(30)15-13-22/h2,8-15,28H,1,3-7,16-21H2,(H,31,33) |
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| InChIKey | GUXRPYAKASCIMD-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 92.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.67 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate?
The IUPAC name of prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate (CID 19605224) is prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate.
What is the SMILES notation for prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate?
The canonical SMILES for prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate is C=CCOC(=O)Cc1ccc(CS(=O)C2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1.
What is the InChIKey of prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate?
The InChIKey is GUXRPYAKASCIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O5S/c1-2-17-37-29(35)18-23-8-10-24(11-9-23)21-38(36)28-19-27(34)32(28)20-26(33)31-16-6-4-3-5-7-22-12-14-25(30)15-13-22/h2,8-15,28H,1,3-7,16-21H2,(H,31,33).
What are the key properties of prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate?
prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate has a molecular weight of 542.67 g/mol, XLogP of 3.82, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate is sourced from PubChem (CID 19605224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).