About [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate
[4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate (PubChem CID 123764010) has the molecular formula C24H27F2NO6S
and a molecular weight of 495.54 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate.
Molecular Properties
| Compound Name | [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate |
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| PubChem CID | 123764010 |
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| Molecular Formula | C24H27F2NO6S |
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| Molecular Weight | 495.54 g/mol |
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| Exact Mass | 495.15 |
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| IUPAC Name | [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate |
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| SMILES | CC(=O)NC(CO)CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C1(OC(C)(C)C)CO1 |
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| InChI | InChI=1S/C24H27F2NO6S/c1-14(29)27-17(11-28)12-34-22(30)32-21-8-5-15(18-7-6-16(25)10-20(18)26)9-19(21)24(13-31-24)33-23(2,3)4/h5-10,17,28H,11-13H2,1-4H3,(H,27,29) |
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| InChIKey | RWTCXBWTPSELHV-UHFFFAOYSA-N |
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| XLogP | 4.36 |
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| TPSA | 97.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 495.54 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate?
The IUPAC name of [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate (CID 123764010) is [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate.
What is the SMILES notation for [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate?
The canonical SMILES for [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate is CC(=O)NC(CO)CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C1(OC(C)(C)C)CO1.
What is the InChIKey of [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate?
The InChIKey is RWTCXBWTPSELHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO6S/c1-14(29)27-17(11-28)12-34-22(30)32-21-8-5-15(18-7-6-16(25)10-20(18)26)9-19(21)24(13-31-24)33-23(2,3)4/h5-10,17,28H,11-13H2,1-4H3,(H,27,29).
What are the key properties of [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate?
[4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate has a molecular weight of 495.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate is sourced from PubChem (CID 123764010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).