About methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate
methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate (PubChem CID 59397499) has the molecular formula C37H34F4O5
and a molecular weight of 634.67 g/mol. Its IUPAC name is methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate |
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| PubChem CID | 59397499 |
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| Molecular Formula | C37H34F4O5 |
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| Molecular Weight | 634.67 g/mol |
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| Exact Mass | 634.23 |
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| IUPAC Name | methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate |
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| SMILES | COC(=O)c1ccc(CCC(/C=C/c2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)CCc2ccc(C(=O)OC)cc2)cc1 |
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| InChI | InChI=1S/C37H34F4O5/c1-44-35(42)29-14-7-26(8-15-29)5-3-25(4-6-27-9-16-30(17-10-27)36(43)45-2)11-18-31-23-33(38)21-22-34(31)46-24-28-12-19-32(20-13-28)37(39,40)41/h7-23,25H,3-6,24H2,1-2H3/b18-11+ |
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| InChIKey | QBAQMRBILNKYQV-WOJGMQOQSA-N |
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| XLogP | 8.89 |
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| TPSA | 61.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 634.67 |
| LogP ≤ 5 | 8.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate (CID 59397499) is methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate is COC(=O)c1ccc(CCC(/C=C/c2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)CCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate?
The InChIKey is QBAQMRBILNKYQV-WOJGMQOQSA-N. The full InChI is InChI=1S/C37H34F4O5/c1-44-35(42)29-14-7-26(8-15-29)5-3-25(4-6-27-9-16-30(17-10-27)36(43)45-2)11-18-31-23-33(38)21-22-34(31)46-24-28-12-19-32(20-13-28)37(39,40)41/h7-23,25H,3-6,24H2,1-2H3/b18-11+.
What are the key properties of methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate?
methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate has a molecular weight of 634.67 g/mol, XLogP of 8.89, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate is sourced from PubChem (CID 59397499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).