About (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
(E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 166593691) has the molecular formula C29H22F3NO2
and a molecular weight of 473.49 g/mol. Its IUPAC name is (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one |
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| PubChem CID | 166593691 |
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| Molecular Formula | C29H22F3NO2 |
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| Molecular Weight | 473.49 g/mol |
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| Exact Mass | 473.16 |
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| IUPAC Name | (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one |
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| SMILES | COc1ccc(/C=C/c2c(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)c(C)nc3ccccc23)cc1 |
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| InChI | InChI=1S/C29H22F3NO2/c1-19-28(27(34)18-12-20-7-13-22(14-8-20)29(30,31)32)25(24-5-3-4-6-26(24)33-19)17-11-21-9-15-23(35-2)16-10-21/h3-18H,1-2H3/b17-11+,18-12+ |
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| InChIKey | CXUIFINYQKUBSD-JYFOCSDGSA-N |
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| XLogP | 7.64 |
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| TPSA | 39.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.49 |
| LogP ≤ 5 | 7.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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 (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 166593691) is (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/c2c(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)c(C)nc3ccccc23)cc1.
What is the InChIKey of (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is CXUIFINYQKUBSD-JYFOCSDGSA-N. The full InChI is InChI=1S/C29H22F3NO2/c1-19-28(27(34)18-12-20-7-13-22(14-8-20)29(30,31)32)25(24-5-3-4-6-26(24)33-19)17-11-21-9-15-23(35-2)16-10-21/h3-18H,1-2H3/b17-11+,18-12+.
What are the key properties of (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 473.49 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 166593691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).