About methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 59973016) has the molecular formula C27H30F2N2O6
and a molecular weight of 516.54 g/mol. Its IUPAC name is methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate |
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| PubChem CID | 59973016 |
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| Molecular Formula | C27H30F2N2O6 |
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| Molecular Weight | 516.54 g/mol |
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| Exact Mass | 516.21 |
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| IUPAC Name | methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate |
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| SMILES | CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(C)/C(=N/OC)c1ccc(OCC2(C)CC2(F)F)cc1 |
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| InChI | InChI=1S/C27H30F2N2O6/c1-18(30-37-14-20-8-6-7-9-22(20)23(15-33-3)25(32)34-4)24(31-35-5)19-10-12-21(13-11-19)36-17-26(2)16-27(26,28)29/h6-13,15H,14,16-17H2,1-5H3/b23-15+,30-18+,31-24- |
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| InChIKey | VYGCYVKGLSVURN-VLOBPLCISA-N |
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| XLogP | 5.21 |
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| TPSA | 87.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.54 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 59973016) is methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(C)/C(=N/OC)c1ccc(OCC2(C)CC2(F)F)cc1.
What is the InChIKey of methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is VYGCYVKGLSVURN-VLOBPLCISA-N. The full InChI is InChI=1S/C27H30F2N2O6/c1-18(30-37-14-20-8-6-7-9-22(20)23(15-33-3)25(32)34-4)24(31-35-5)19-10-12-21(13-11-19)36-17-26(2)16-27(26,28)29/h6-13,15H,14,16-17H2,1-5H3/b23-15+,30-18+,31-24-.
What are the key properties of methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 516.54 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 59973016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).