About (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
(4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate (PubChem CID 88979114) has the molecular formula C28H36N2O9
and a molecular weight of 544.60 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate.
Molecular Properties
| Compound Name | (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate |
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| PubChem CID | 88979114 |
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| Molecular Formula | C28H36N2O9 |
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| Molecular Weight | 544.60 g/mol |
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| Exact Mass | 544.24 |
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| IUPAC Name | (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate |
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| SMILES | COc1cc(COC(=O)Oc2ccc(CNC(=O)CCCC/C=C/C(C)C)cc2OC)c([N+](=O)[O-])cc1OC |
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| InChI | InChI=1S/C28H36N2O9/c1-19(2)10-8-6-7-9-11-27(31)29-17-20-12-13-23(24(14-20)35-3)39-28(32)38-18-21-15-25(36-4)26(37-5)16-22(21)30(33)34/h8,10,12-16,19H,6-7,9,11,17-18H2,1-5H3,(H,29,31)/b10-8+ |
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| InChIKey | PYJZQHZYGPRZFZ-CSKARUKUSA-N |
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| XLogP | 5.72 |
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| TPSA | 135.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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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 | 544.60 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate (CID 88979114) is (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate is COc1cc(COC(=O)Oc2ccc(CNC(=O)CCCC/C=C/C(C)C)cc2OC)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate?
The InChIKey is PYJZQHZYGPRZFZ-CSKARUKUSA-N. The full InChI is InChI=1S/C28H36N2O9/c1-19(2)10-8-6-7-9-11-27(31)29-17-20-12-13-23(24(14-20)35-3)39-28(32)38-18-21-15-25(36-4)26(37-5)16-22(21)30(33)34/h8,10,12-16,19H,6-7,9,11,17-18H2,1-5H3,(H,29,31)/b10-8+.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate?
(4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate has a molecular weight of 544.60 g/mol, XLogP of 5.72, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate is sourced from PubChem (CID 88979114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).