About tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate
tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate (PubChem CID 155074537) has the molecular formula C28H32N4O8
and a molecular weight of 552.58 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate |
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| PubChem CID | 155074537 |
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| Molecular Formula | C28H32N4O8 |
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| Molecular Weight | 552.58 g/mol |
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| Exact Mass | 552.22 |
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| IUPAC Name | tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate |
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| SMILES | Cn1nc(-c2nc3cc(OCc4ccc(OCCOCCOCC(=O)OC(C)(C)C)cn4)ccc3o2)ccc1=O |
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| InChI | InChI=1S/C28H32N4O8/c1-28(2,3)40-26(34)18-36-12-11-35-13-14-37-21-6-5-19(29-16-21)17-38-20-7-9-24-23(15-20)30-27(39-24)22-8-10-25(33)32(4)31-22/h5-10,15-16H,11-14,17-18H2,1-4H3 |
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| InChIKey | ZOBNAHCZWCDVQV-UHFFFAOYSA-N |
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| XLogP | 3.32 |
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| TPSA | 137.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.58 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate (CID 155074537) is tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate is Cn1nc(-c2nc3cc(OCc4ccc(OCCOCCOCC(=O)OC(C)(C)C)cn4)ccc3o2)ccc1=O.
What is the InChIKey of tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate?
The InChIKey is ZOBNAHCZWCDVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O8/c1-28(2,3)40-26(34)18-36-12-11-35-13-14-37-21-6-5-19(29-16-21)17-38-20-7-9-24-23(15-20)30-27(39-24)22-8-10-25(33)32(4)31-22/h5-10,15-16H,11-14,17-18H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate has a molecular weight of 552.58 g/mol, XLogP of 3.32, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 155074537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).