About 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one
2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one (PubChem CID 58252888) has the molecular formula C26H23F3N2O4
and a molecular weight of 484.47 g/mol. Its IUPAC name is 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one.
Molecular Properties
| Compound Name | 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one |
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| PubChem CID | 58252888 |
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| Molecular Formula | C26H23F3N2O4 |
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| Molecular Weight | 484.47 g/mol |
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| Exact Mass | 484.16 |
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| IUPAC Name | 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one |
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| SMILES | C=C1CCC(n2c(C)nc3cccc(CCC(=O)c4ccc(OC(F)(F)F)cc4)c3c2=O)C(=O)C1 |
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| InChI | InChI=1S/C26H23F3N2O4/c1-15-6-12-21(23(33)14-15)31-16(2)30-20-5-3-4-18(24(20)25(31)34)9-13-22(32)17-7-10-19(11-8-17)35-26(27,28)29/h3-5,7-8,10-11,21H,1,6,9,12-14H2,2H3 |
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| InChIKey | TUDHKRNACDQJPE-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 78.26 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.47 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one?
The IUPAC name of 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one (CID 58252888) is 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one is C=C1CCC(n2c(C)nc3cccc(CCC(=O)c4ccc(OC(F)(F)F)cc4)c3c2=O)C(=O)C1.
What is the InChIKey of 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one?
The InChIKey is TUDHKRNACDQJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c1-15-6-12-21(23(33)14-15)31-16(2)30-20-5-3-4-18(24(20)25(31)34)9-13-22(32)17-7-10-19(11-8-17)35-26(27,28)29/h3-5,7-8,10-11,21H,1,6,9,12-14H2,2H3.
What are the key properties of 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one?
2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one has a molecular weight of 484.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one is sourced from PubChem (CID 58252888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).