About [2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate
[2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate (PubChem CID 58453562) has the molecular formula C36H34O8
and a molecular weight of 594.66 g/mol. Its IUPAC name is [2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate.
Molecular Properties
| Compound Name | [2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate |
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| PubChem CID | 58453562 |
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| Molecular Formula | C36H34O8 |
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| Molecular Weight | 594.66 g/mol |
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| Exact Mass | 594.23 |
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| IUPAC Name | [2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate |
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| SMILES | C=COCCOc1ccc(C(=O)OC(c2ccccc2)C(OC(=O)c2ccc(OCC3(C)CO3)cc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C36H34O8/c1-3-39-22-23-40-30-18-14-28(15-19-30)34(37)43-32(26-10-6-4-7-11-26)33(27-12-8-5-9-13-27)44-35(38)29-16-20-31(21-17-29)41-24-36(2)25-42-36/h3-21,32-33H,1,22-25H2,2H3 |
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| InChIKey | QNOPLOLXKXYTEG-UHFFFAOYSA-N |
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| XLogP | 6.89 |
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| TPSA | 92.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.66 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate?
The IUPAC name of [2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate (CID 58453562) is [2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate.
What is the SMILES notation for [2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate?
The canonical SMILES for [2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate is C=COCCOc1ccc(C(=O)OC(c2ccccc2)C(OC(=O)c2ccc(OCC3(C)CO3)cc2)c2ccccc2)cc1.
What is the InChIKey of [2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate?
The InChIKey is QNOPLOLXKXYTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O8/c1-3-39-22-23-40-30-18-14-28(15-19-30)34(37)43-32(26-10-6-4-7-11-26)33(27-12-8-5-9-13-27)44-35(38)29-16-20-31(21-17-29)41-24-36(2)25-42-36/h3-21,32-33H,1,22-25H2,2H3.
What are the key properties of [2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate?
[2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate has a molecular weight of 594.66 g/mol, XLogP of 6.89, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy-1,2-diphenylethyl] 4-(2-ethenoxyethoxy)benzoate is sourced from PubChem (CID 58453562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).