About [3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate
[3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate (PubChem CID 11329992) has the molecular formula C32H36N2O5
and a molecular weight of 528.65 g/mol. Its IUPAC name is [3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate.
Molecular Properties
| Compound Name | [3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate |
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| PubChem CID | 11329992 |
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| Molecular Formula | C32H36N2O5 |
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| Molecular Weight | 528.65 g/mol |
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| Exact Mass | 528.26 |
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| IUPAC Name | [3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate |
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| SMILES | CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)c1 |
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| InChI | InChI=1S/C32H36N2O5/c1-33-32(36)38-27-15-11-14-25(20-27)23-34(2)18-9-4-3-5-10-19-37-26-16-17-28-29(22-26)39-30(31(28)35)21-24-12-7-6-8-13-24/h6-8,11-17,20-22H,3-5,9-10,18-19,23H2,1-2H3,(H,33,36)/b30-21- |
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| InChIKey | GLFCSNKKUXWEFI-OFWBYEQRSA-N |
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| XLogP | 6.48 |
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| TPSA | 77.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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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 | 528.65 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate (CID 11329992) is [3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)c1.
What is the InChIKey of [3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate?
The InChIKey is GLFCSNKKUXWEFI-OFWBYEQRSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-33-32(36)38-27-15-11-14-25(20-27)23-34(2)18-9-4-3-5-10-19-37-26-16-17-28-29(22-26)39-30(31(28)35)21-24-12-7-6-8-13-24/h6-8,11-17,20-22H,3-5,9-10,18-19,23H2,1-2H3,(H,33,36)/b30-21-.
What are the key properties of [3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate?
[3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate has a molecular weight of 528.65 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[7-[[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl]oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 11329992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).