About [4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate
[4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate (PubChem CID 58309224) has the molecular formula C36H30F4O10
and a molecular weight of 698.62 g/mol. Its IUPAC name is [4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate.
Molecular Properties
| Compound Name | [4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate |
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| PubChem CID | 58309224 |
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| Molecular Formula | C36H30F4O10 |
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| Molecular Weight | 698.62 g/mol |
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| Exact Mass | 698.18 |
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| IUPAC Name | [4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate |
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| SMILES | CC1(COCCC(O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(F)(F)F)c(F)c4)c(C(=O)OCc4ccccc4)c3)cc2)CO1 |
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| InChI | InChI=1S/C36H30F4O10/c1-35(21-47-35)20-45-16-15-29(41)23-7-9-24(10-8-23)32(42)48-26-12-14-30(27(18-26)34(44)46-19-22-5-3-2-4-6-22)49-33(43)25-11-13-31(28(37)17-25)50-36(38,39)40/h2-14,17-18,29,41H,15-16,19-21H2,1H3 |
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| InChIKey | YCMIBHKFZPEHSX-UHFFFAOYSA-N |
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| XLogP | 6.75 |
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| TPSA | 130.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 698.62 |
| LogP ≤ 5 | 6.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate?
The IUPAC name of [4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate (CID 58309224) is [4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate?
The canonical SMILES for [4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate is CC1(COCCC(O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(F)(F)F)c(F)c4)c(C(=O)OCc4ccccc4)c3)cc2)CO1.
What is the InChIKey of [4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate?
The InChIKey is YCMIBHKFZPEHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F4O10/c1-35(21-47-35)20-45-16-15-29(41)23-7-9-24(10-8-23)32(42)48-26-12-14-30(27(18-26)34(44)46-19-22-5-3-2-4-6-22)49-33(43)25-11-13-31(28(37)17-25)50-36(38,39)40/h2-14,17-18,29,41H,15-16,19-21H2,1H3.
What are the key properties of [4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate?
[4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate has a molecular weight of 698.62 g/mol, XLogP of 6.75, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-hydroxy-3-[(2-methyloxiran-2-yl)methoxy]propyl]benzoyl]oxy-2-phenylmethoxycarbonylphenyl] 3-fluoro-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 58309224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).