About methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (PubChem CID 163207572) has the molecular formula C26H27F3O4
and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate |
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| PubChem CID | 163207572 |
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| Molecular Formula | C26H27F3O4 |
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| Molecular Weight | 460.49 g/mol |
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| Exact Mass | 460.19 |
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| IUPAC Name | methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate |
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| SMILES | COC(=O)c1c(/C=C/c2ccc(C(F)(F)F)cc2)cc(OCC2CC2)c(CC=C(C)C)c1O |
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| InChI | InChI=1S/C26H27F3O4/c1-16(2)4-13-21-22(33-15-18-5-6-18)14-19(23(24(21)30)25(31)32-3)10-7-17-8-11-20(12-9-17)26(27,28)29/h4,7-12,14,18,30H,5-6,13,15H2,1-3H3/b10-7+ |
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| InChIKey | MOZMJVPWDKOCFT-JXMROGBWSA-N |
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| XLogP | 6.67 |
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| TPSA | 55.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 460.49 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (CID 163207572) is methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is COC(=O)c1c(/C=C/c2ccc(C(F)(F)F)cc2)cc(OCC2CC2)c(CC=C(C)C)c1O.
What is the InChIKey of methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The InChIKey is MOZMJVPWDKOCFT-JXMROGBWSA-N. The full InChI is InChI=1S/C26H27F3O4/c1-16(2)4-13-21-22(33-15-18-5-6-18)14-19(23(24(21)30)25(31)32-3)10-7-17-8-11-20(12-9-17)26(27,28)29/h4,7-12,14,18,30H,5-6,13,15H2,1-3H3/b10-7+.
What are the key properties of methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate has a molecular weight of 460.49 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 163207572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).