About (2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
(2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (PubChem CID 118726942) has the molecular formula C35H33F3O5
and a molecular weight of 590.64 g/mol. Its IUPAC name is (2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid.
Molecular Properties
| Compound Name | (2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid |
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| PubChem CID | 118726942 |
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| Molecular Formula | C35H33F3O5 |
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| Molecular Weight | 590.64 g/mol |
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| Exact Mass | 590.23 |
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| IUPAC Name | (2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid |
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| SMILES | CCCC/C(=C\c1cc(OCc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O |
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| InChI | InChI=1S/C35H33F3O5/c1-2-3-9-28(34(39)40)20-29-21-32(18-19-33(29)43-24-26-10-14-30(15-11-26)35(36,37)38)42-23-27-12-16-31(17-13-27)41-22-25-7-5-4-6-8-25/h4-8,10-21H,2-3,9,22-24H2,1H3,(H,39,40)/b28-20+ |
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| InChIKey | XSEQLFLIZFLWIS-VFCFBJKWSA-N |
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| XLogP | 9.10 |
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| TPSA | 64.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.64 |
| LogP ≤ 5 | 9.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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 (2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The IUPAC name of (2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (CID 118726942) is (2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid.
What is the SMILES notation for (2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The canonical SMILES for (2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid is CCCC/C(=C\c1cc(OCc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The InChIKey is XSEQLFLIZFLWIS-VFCFBJKWSA-N. The full InChI is InChI=1S/C35H33F3O5/c1-2-3-9-28(34(39)40)20-29-21-32(18-19-33(29)43-24-26-10-14-30(15-11-26)35(36,37)38)42-23-27-12-16-31(17-13-27)41-22-25-7-5-4-6-8-25/h4-8,10-21H,2-3,9,22-24H2,1H3,(H,39,40)/b28-20+.
What are the key properties of (2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
(2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid has a molecular weight of 590.64 g/mol, XLogP of 9.10, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[(4-phenylmethoxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid is sourced from PubChem (CID 118726942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).