About methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate
methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate (PubChem CID 67157324) has the molecular formula C35H30F3NO5
and a molecular weight of 601.62 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate.
Molecular Properties
| Compound Name | methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate |
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| PubChem CID | 67157324 |
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| Molecular Formula | C35H30F3NO5 |
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| Molecular Weight | 601.62 g/mol |
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| Exact Mass | 601.21 |
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| IUPAC Name | methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate |
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| SMILES | COC(=O)COc1ccc(OCC#Cc2cc(C#CCN3CCOCC3)cc(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1C |
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| InChI | InChI=1S/C35H30F3NO5/c1-26-21-32(13-14-33(26)44-25-34(40)41-2)43-18-4-6-29-22-28(5-3-15-39-16-19-42-20-17-39)23-30(24-29)8-7-27-9-11-31(12-10-27)35(36,37)38/h9-14,21-24H,15-20,25H2,1-2H3 |
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| InChIKey | VPWBKVROFOHZHK-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 57.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.62 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate?
The IUPAC name of methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate (CID 67157324) is methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate is COC(=O)COc1ccc(OCC#Cc2cc(C#CCN3CCOCC3)cc(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1C.
What is the InChIKey of methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate?
The InChIKey is VPWBKVROFOHZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3NO5/c1-26-21-32(13-14-33(26)44-25-34(40)41-2)43-18-4-6-29-22-28(5-3-15-39-16-19-42-20-17-39)23-30(24-29)8-7-27-9-11-31(12-10-27)35(36,37)38/h9-14,21-24H,15-20,25H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate?
methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate has a molecular weight of 601.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate is sourced from PubChem (CID 67157324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).