About [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate
[4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate (PubChem CID 89169456) has the molecular formula C47H36N4O5
and a molecular weight of 736.83 g/mol. Its IUPAC name is [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate.
Molecular Properties
| Compound Name | [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate |
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| PubChem CID | 89169456 |
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| Molecular Formula | C47H36N4O5 |
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| Molecular Weight | 736.83 g/mol |
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| Exact Mass | 736.27 |
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| IUPAC Name | [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate |
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| SMILES | C=CC(=O)Oc1ccc(N(C)c2ccc(C=Cc3ccc(N(c4ccc(Cc5ccc(N=O)cc5)cc4)c4ccc(OC(=O)C(=C)C#N)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C47H36N4O5/c1-4-46(52)55-44-27-23-40(24-28-44)50(3)39-17-9-34(10-18-39)5-6-35-11-19-41(20-12-35)51(43-25-29-45(30-26-43)56-47(53)33(2)32-48)42-21-13-37(14-22-42)31-36-7-15-38(49-54)16-8-36/h4-30H,1-2,31H2,3H3 |
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| InChIKey | ZTXQQPRSLKFJLJ-UHFFFAOYSA-N |
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| XLogP | 11.16 |
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| TPSA | 112.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 736.83 |
| LogP ≤ 5 | 11.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Analyze [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate?
The IUPAC name of [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate (CID 89169456) is [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate.
What is the SMILES notation for [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate?
The canonical SMILES for [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate is C=CC(=O)Oc1ccc(N(C)c2ccc(C=Cc3ccc(N(c4ccc(Cc5ccc(N=O)cc5)cc4)c4ccc(OC(=O)C(=C)C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate?
The InChIKey is ZTXQQPRSLKFJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N4O5/c1-4-46(52)55-44-27-23-40(24-28-44)50(3)39-17-9-34(10-18-39)5-6-35-11-19-41(20-12-35)51(43-25-29-45(30-26-43)56-47(53)33(2)32-48)42-21-13-37(14-22-42)31-36-7-15-38(49-54)16-8-36/h4-30H,1-2,31H2,3H3.
What are the key properties of [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate?
[4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate has a molecular weight of 736.83 g/mol, XLogP of 11.16, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate is sourced from PubChem (CID 89169456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).