About (E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
(E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 166593619) has the molecular formula C29H22F3NO
and a molecular weight of 457.50 g/mol. Its IUPAC name is (E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one |
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| PubChem CID | 166593619 |
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| Molecular Formula | C29H22F3NO |
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| Molecular Weight | 457.50 g/mol |
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| Exact Mass | 457.17 |
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| IUPAC Name | (E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one |
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| SMILES | Cc1ccc(/C=C/c2c(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)c(C)nc3ccccc23)cc1 |
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| InChI | InChI=1S/C29H22F3NO/c1-19-7-9-21(10-8-19)13-17-25-24-5-3-4-6-26(24)33-20(2)28(25)27(34)18-14-22-11-15-23(16-12-22)29(30,31)32/h3-18H,1-2H3/b17-13+,18-14+ |
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| InChIKey | UTSDVYWWTHGDGJ-HBKJEHTGSA-N |
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| XLogP | 7.94 |
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| TPSA | 29.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 457.50 |
| LogP ≤ 5 | 7.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 166593619) is (E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1ccc(/C=C/c2c(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)c(C)nc3ccccc23)cc1.
What is the InChIKey of (E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is UTSDVYWWTHGDGJ-HBKJEHTGSA-N. The full InChI is InChI=1S/C29H22F3NO/c1-19-7-9-21(10-8-19)13-17-25-24-5-3-4-6-26(24)33-20(2)28(25)27(34)18-14-22-11-15-23(16-12-22)29(30,31)32/h3-18H,1-2H3/b17-13+,18-14+.
What are the key properties of (E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 457.50 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 166593619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).