About [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate
[4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate (PubChem CID 90841750) has the molecular formula C47H43F3O9
and a molecular weight of 808.85 g/mol. Its IUPAC name is [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate.
Molecular Properties
| Compound Name | [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate |
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| PubChem CID | 90841750 |
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| Molecular Formula | C47H43F3O9 |
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| Molecular Weight | 808.85 g/mol |
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| Exact Mass | 808.29 |
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| IUPAC Name | [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate |
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| SMILES | C=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)c(CC)c1.C=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)c(OC(F)(F)F)c1 |
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| InChI | InChI=1S/C24H24O4.C23H19F3O5/c1-4-22-15-21(16-27-18-26-6-3)12-14-23(22)13-11-19-7-9-20(10-8-19)17-28-24(25)5-2;1-3-22(27)30-15-18-7-5-17(6-8-18)9-11-20-12-10-19(14-29-16-28-4-2)13-21(20)31-23(24,25)26/h5-10,12,14-15H,2-4,16-18H2,1H3;3-8,10,12-13H,1-2,14-16H2 |
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| InChIKey | DSGOPEJVUIDVJE-UHFFFAOYSA-N |
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| XLogP | 9.36 |
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| TPSA | 98.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 808.85 |
| LogP ≤ 5 | 9.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate (CID 90841750) is [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate is C=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)c(CC)c1.C=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)c(OC(F)(F)F)c1.
What is the InChIKey of [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate?
The InChIKey is DSGOPEJVUIDVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4.C23H19F3O5/c1-4-22-15-21(16-27-18-26-6-3)12-14-23(22)13-11-19-7-9-20(10-8-19)17-28-24(25)5-2;1-3-22(27)30-15-18-7-5-17(6-8-18)9-11-20-12-10-19(14-29-16-28-4-2)13-21(20)31-23(24,25)26/h5-10,12,14-15H,2-4,16-18H2,1H3;3-8,10,12-13H,1-2,14-16H2.
What are the key properties of [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate?
[4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate has a molecular weight of 808.85 g/mol, XLogP of 9.36, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 90841750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).