About tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate (PubChem CID 10228969) has the molecular formula C31H37NO5
and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate |
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| PubChem CID | 10228969 |
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| Molecular Formula | C31H37NO5 |
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| Molecular Weight | 503.64 g/mol |
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| Exact Mass | 503.27 |
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| IUPAC Name | tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate |
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| SMILES | COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1 |
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| InChI | InChI=1S/C31H37NO5/c1-31(2,3)37-29(34)20-17-23-13-15-25(16-14-23)22-32(30(35)26-10-6-5-7-11-26)27-12-8-9-24(21-27)18-19-28(33)36-4/h8-9,12-21,26H,5-7,10-11,22H2,1-4H3/b19-18+,20-17+ |
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| InChIKey | RNHPBABXWKAHQM-LKRWSQIDSA-N |
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| XLogP | 6.34 |
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| TPSA | 72.91 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.64 |
| LogP ≤ 5 | 6.34 |
| 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 tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate (CID 10228969) is tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate?
The InChIKey is RNHPBABXWKAHQM-LKRWSQIDSA-N. The full InChI is InChI=1S/C31H37NO5/c1-31(2,3)37-29(34)20-17-23-13-15-25(16-14-23)22-32(30(35)26-10-6-5-7-11-26)27-12-8-9-24(21-27)18-19-28(33)36-4/h8-9,12-21,26H,5-7,10-11,22H2,1-4H3/b19-18+,20-17+.
What are the key properties of tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate?
tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate has a molecular weight of 503.64 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 10228969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).