About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11016535) has the molecular formula C32H32FNO3
and a molecular weight of 497.61 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate |
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| PubChem CID | 11016535 |
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| Molecular Formula | C32H32FNO3 |
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| Molecular Weight | 497.61 g/mol |
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| Exact Mass | 497.24 |
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| IUPAC Name | methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate |
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| SMILES | COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(F)cc3)cc2)C(=O)C2CCCCC2)c1 |
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| InChI | InChI=1S/C32H32FNO3/c1-37-31(35)21-18-26-6-5-9-30(22-26)34(32(36)28-7-3-2-4-8-28)23-27-14-12-24(13-15-27)10-11-25-16-19-29(33)20-17-25/h5-6,9-22,28H,2-4,7-8,23H2,1H3/b11-10+,21-18+ |
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| InChIKey | IQECKAWLOVAICS-FBEWSEFSSA-N |
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| XLogP | 7.30 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.61 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11016535) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(F)cc3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is IQECKAWLOVAICS-FBEWSEFSSA-N. The full InChI is InChI=1S/C32H32FNO3/c1-37-31(35)21-18-26-6-5-9-30(22-26)34(32(36)28-7-3-2-4-8-28)23-27-14-12-24(13-15-27)10-11-25-16-19-29(33)20-17-25/h5-6,9-22,28H,2-4,7-8,23H2,1H3/b11-10+,21-18+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 497.61 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11016535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).