About 2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol
2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol (PubChem CID 163288585) has the molecular formula C33H40O6
and a molecular weight of 532.68 g/mol. Its IUPAC name is 2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol.
Molecular Properties
| Compound Name | 2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol |
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| PubChem CID | 163288585 |
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| Molecular Formula | C33H40O6 |
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| Molecular Weight | 532.68 g/mol |
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| Exact Mass | 532.28 |
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| IUPAC Name | 2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol |
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| SMILES | CCOCOc1c(C(C)(C)O)cc2ccccc2c1Cc1c(OCOCC)c(C(C)(C)O)cc2ccccc12 |
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| InChI | InChI=1S/C33H40O6/c1-7-36-20-38-30-26(24-15-11-9-13-22(24)17-28(30)32(3,4)34)19-27-25-16-12-10-14-23(25)18-29(33(5,6)35)31(27)39-21-37-8-2/h9-18,34-35H,7-8,19-21H2,1-6H3 |
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| InChIKey | XRAABMLBZTXGEW-UHFFFAOYSA-N |
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| XLogP | 6.78 |
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| TPSA | 77.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.68 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol?
The IUPAC name of 2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol (CID 163288585) is 2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol?
The canonical SMILES for 2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol is CCOCOc1c(C(C)(C)O)cc2ccccc2c1Cc1c(OCOCC)c(C(C)(C)O)cc2ccccc12.
What is the InChIKey of 2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol?
The InChIKey is XRAABMLBZTXGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O6/c1-7-36-20-38-30-26(24-15-11-9-13-22(24)17-28(30)32(3,4)34)19-27-25-16-12-10-14-23(25)18-29(33(5,6)35)31(27)39-21-37-8-2/h9-18,34-35H,7-8,19-21H2,1-6H3.
What are the key properties of 2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol?
2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol has a molecular weight of 532.68 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethoxymethoxy)-4-[[2-(ethoxymethoxy)-3-(2-hydroxypropan-2-yl)naphthalen-1-yl]methyl]naphthalen-2-yl]propan-2-ol is sourced from PubChem (CID 163288585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).