About methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 126717136) has the molecular formula C33H35N3O3
and a molecular weight of 521.66 g/mol. Its IUPAC name is methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate |
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| PubChem CID | 126717136 |
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| Molecular Formula | C33H35N3O3 |
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| Molecular Weight | 521.66 g/mol |
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| Exact Mass | 521.27 |
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| IUPAC Name | methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate |
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| SMILES | COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1 |
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| InChI | InChI=1S/C33H35N3O3/c1-35(2)29-16-14-26(15-17-29)31-18-12-25(20-28(31)22-34)23-36(33(38)27-9-5-4-6-10-27)30-11-7-8-24(21-30)13-19-32(37)39-3/h7-8,11-21,27H,4-6,9-10,23H2,1-3H3/b19-13+ |
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| InChIKey | GKUOGOCWAZEYDB-CPNJWEJPSA-N |
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| XLogP | 6.59 |
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| TPSA | 73.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 521.66 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 126717136) is methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is GKUOGOCWAZEYDB-CPNJWEJPSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-35(2)29-16-14-26(15-17-29)31-18-12-25(20-28(31)22-34)23-36(33(38)27-9-5-4-6-10-27)30-11-7-8-24(21-30)13-19-32(37)39-3/h7-8,11-21,27H,4-6,9-10,23H2,1-3H3/b19-13+.
What are the key properties of methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 521.66 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 126717136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).