About diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate
diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate (PubChem CID 10439953) has the molecular formula C41H51NO11
and a molecular weight of 733.86 g/mol. Its IUPAC name is diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate.
Molecular Properties
| Compound Name | diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate |
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| PubChem CID | 10439953 |
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| Molecular Formula | C41H51NO11 |
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| Molecular Weight | 733.86 g/mol |
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| Exact Mass | 733.35 |
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| IUPAC Name | diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate |
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| SMILES | CCOC(=O)C(CCCCCOc1ccc2cc(-c3nc4ccc(OCCCCCC(C(=O)OCC)C(=O)OCC)cc4o3)ccc2c1)C(=O)OCC |
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| InChI | InChI=1S/C41H51NO11/c1-5-47-38(43)33(39(44)48-6-2)15-11-9-13-23-51-31-20-19-28-25-30(18-17-29(28)26-31)37-42-35-22-21-32(27-36(35)53-37)52-24-14-10-12-16-34(40(45)49-7-3)41(46)50-8-4/h17-22,25-27,33-34H,5-16,23-24H2,1-4H3 |
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| InChIKey | GNBFZVKKEJDXTJ-UHFFFAOYSA-N |
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| XLogP | 8.01 |
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| TPSA | 149.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 733.86 |
| LogP ≤ 5 | 8.01 |
| 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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate?
The IUPAC name of diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate (CID 10439953) is diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate.
What is the SMILES notation for diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate?
The canonical SMILES for diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate is CCOC(=O)C(CCCCCOc1ccc2cc(-c3nc4ccc(OCCCCCC(C(=O)OCC)C(=O)OCC)cc4o3)ccc2c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate?
The InChIKey is GNBFZVKKEJDXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51NO11/c1-5-47-38(43)33(39(44)48-6-2)15-11-9-13-23-51-31-20-19-28-25-30(18-17-29(28)26-31)37-42-35-22-21-32(27-36(35)53-37)52-24-14-10-12-16-34(40(45)49-7-3)41(46)50-8-4/h17-22,25-27,33-34H,5-16,23-24H2,1-4H3.
What are the key properties of diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate?
diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate has a molecular weight of 733.86 g/mol, XLogP of 8.01, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate is sourced from PubChem (CID 10439953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).