About methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate (PubChem CID 59180495) has the molecular formula C36H32F4O5
and a molecular weight of 620.64 g/mol. Its IUPAC name is methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate |
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| PubChem CID | 59180495 |
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| Molecular Formula | C36H32F4O5 |
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| Molecular Weight | 620.64 g/mol |
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| Exact Mass | 620.22 |
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| IUPAC Name | methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate |
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| SMILES | COC(=O)c1ccc(CCC(/C=C/c2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)Cc2ccc(C(=O)OC)cc2)cc1 |
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| InChI | InChI=1S/C36H32F4O5/c1-43-34(41)28-12-5-24(6-13-28)3-4-25(21-26-7-14-29(15-8-26)35(42)44-2)9-16-30-22-32(37)19-20-33(30)45-23-27-10-17-31(18-11-27)36(38,39)40/h5-20,22,25H,3-4,21,23H2,1-2H3/b16-9+ |
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| InChIKey | SYSGVCXZXTVIGN-CXUHLZMHSA-N |
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| XLogP | 8.50 |
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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 | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.64 |
| LogP ≤ 5 | 8.50 |
| 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-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate (CID 59180495) is methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate is COC(=O)c1ccc(CCC(/C=C/c2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)Cc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate?
The InChIKey is SYSGVCXZXTVIGN-CXUHLZMHSA-N. The full InChI is InChI=1S/C36H32F4O5/c1-43-34(41)28-12-5-24(6-13-28)3-4-25(21-26-7-14-29(15-8-26)35(42)44-2)9-16-30-22-32(37)19-20-33(30)45-23-27-10-17-31(18-11-27)36(38,39)40/h5-20,22,25H,3-4,21,23H2,1-2H3/b16-9+.
What are the key properties of methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate?
methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate has a molecular weight of 620.64 g/mol, XLogP of 8.50, 12 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-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate is sourced from PubChem (CID 59180495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).