About 2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate
2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate (PubChem CID 59827952) has the molecular formula C39H42O12
and a molecular weight of 702.75 g/mol. Its IUPAC name is 2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate.
Molecular Properties
| Compound Name | 2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate |
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| PubChem CID | 59827952 |
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| Molecular Formula | C39H42O12 |
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| Molecular Weight | 702.75 g/mol |
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| Exact Mass | 702.27 |
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| IUPAC Name | 2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate |
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| SMILES | CC(=O)OCC(OCOc1ccccc1)c1ccccc1C(=O)OCC(C)OCOc1ccccc1C(=O)OCC(C)OCOc1ccccc1 |
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| InChI | InChI=1S/C39H42O12/c1-28(46-25-48-31-14-6-4-7-15-31)23-45-39(42)35-20-12-13-21-36(35)50-26-47-29(2)22-44-38(41)34-19-11-10-18-33(34)37(24-43-30(3)40)51-27-49-32-16-8-5-9-17-32/h4-21,28-29,37H,22-27H2,1-3H3 |
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| InChIKey | DSHZXWFXMGLZAO-UHFFFAOYSA-N |
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| XLogP | 6.54 |
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| TPSA | 134.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 702.75 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate?
The IUPAC name of 2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate (CID 59827952) is 2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate.
What is the SMILES notation for 2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate?
The canonical SMILES for 2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate is CC(=O)OCC(OCOc1ccccc1)c1ccccc1C(=O)OCC(C)OCOc1ccccc1C(=O)OCC(C)OCOc1ccccc1.
What is the InChIKey of 2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate?
The InChIKey is DSHZXWFXMGLZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O12/c1-28(46-25-48-31-14-6-4-7-15-31)23-45-39(42)35-20-12-13-21-36(35)50-26-47-29(2)22-44-38(41)34-19-11-10-18-33(34)37(24-43-30(3)40)51-27-49-32-16-8-5-9-17-32/h4-21,28-29,37H,22-27H2,1-3H3.
What are the key properties of 2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate?
2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate has a molecular weight of 702.75 g/mol, XLogP of 6.54, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate is sourced from PubChem (CID 59827952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).