About [4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate
[4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate (PubChem CID 22089946) has the molecular formula C34H32N2O6
and a molecular weight of 564.64 g/mol. Its IUPAC name is [4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate.
Molecular Properties
| Compound Name | [4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate |
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| PubChem CID | 22089946 |
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| Molecular Formula | C34H32N2O6 |
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| Molecular Weight | 564.64 g/mol |
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| Exact Mass | 564.23 |
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| IUPAC Name | [4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate |
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| SMILES | C=CC(=O)Oc1ccc(N(C)c2ccc(OCCOc3ccc(N(C)c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C34H32N2O6/c1-5-33(37)41-31-19-11-27(12-20-31)35(3)25-7-15-29(16-8-25)39-23-24-40-30-17-9-26(10-18-30)36(4)28-13-21-32(22-14-28)42-34(38)6-2/h5-22H,1-2,23-24H2,3-4H3 |
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| InChIKey | RVQIZGJVFXUUQI-UHFFFAOYSA-N |
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| XLogP | 6.86 |
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| TPSA | 77.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.64 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate?
The IUPAC name of [4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate (CID 22089946) is [4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate?
The canonical SMILES for [4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N(C)c2ccc(OCCOc3ccc(N(C)c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate?
The InChIKey is RVQIZGJVFXUUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O6/c1-5-33(37)41-31-19-11-27(12-20-31)35(3)25-7-15-29(16-8-25)39-23-24-40-30-17-9-26(10-18-30)36(4)28-13-21-32(22-14-28)42-34(38)6-2/h5-22H,1-2,23-24H2,3-4H3.
What are the key properties of [4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate?
[4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate has a molecular weight of 564.64 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-methyl-4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenoxy]ethoxy]anilino]phenyl] prop-2-enoate is sourced from PubChem (CID 22089946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).