About methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate
methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate (PubChem CID 135072723) has the molecular formula C27H33NO7
and a molecular weight of 483.56 g/mol. Its IUPAC name is methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate |
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| PubChem CID | 135072723 |
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| Molecular Formula | C27H33NO7 |
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| Molecular Weight | 483.56 g/mol |
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| Exact Mass | 483.23 |
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| IUPAC Name | methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate |
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| SMILES | C#Cc1cc(CC(=O)OC)cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c1OCOCCOC |
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| InChI | InChI=1S/C27H33NO7/c1-7-21-14-20(16-24(29)32-6)15-23(25(21)34-18-33-12-11-31-5)22-10-8-9-19(13-22)17-28-26(30)35-27(2,3)4/h1,8-10,13-15H,11-12,16-18H2,2-6H3,(H,28,30) |
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| InChIKey | PJIPEICMQGMJDV-UHFFFAOYSA-N |
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| XLogP | 4.07 |
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| TPSA | 92.32 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 483.56 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate (CID 135072723) is methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate is C#Cc1cc(CC(=O)OC)cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c1OCOCCOC.
What is the InChIKey of methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate?
The InChIKey is PJIPEICMQGMJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO7/c1-7-21-14-20(16-24(29)32-6)15-23(25(21)34-18-33-12-11-31-5)22-10-8-9-19(13-22)17-28-26(30)35-27(2,3)4/h1,8-10,13-15H,11-12,16-18H2,2-6H3,(H,28,30).
What are the key properties of methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate?
methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate has a molecular weight of 483.56 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate is sourced from PubChem (CID 135072723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).