About (3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
(3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 24508791) has the molecular formula C23H14F3N3O4
and a molecular weight of 453.38 g/mol. Its IUPAC name is (3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
Molecular Properties
| Compound Name | (3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one |
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| PubChem CID | 24508791 |
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| Molecular Formula | C23H14F3N3O4 |
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| Molecular Weight | 453.38 g/mol |
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| Exact Mass | 453.09 |
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| IUPAC Name | (3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one |
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| SMILES | O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 |
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| InChI | InChI=1S/C23H14F3N3O4/c24-23(25,26)14-5-7-16-18(12-14)27-21-13(9-10-28(21)22(16)30)11-15-6-8-20(33-15)17-3-1-2-4-19(17)29(31)32/h1-8,11-12H,9-10H2/b13-11+ |
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| InChIKey | CPJHDNRWMBSDDJ-ACCUITESSA-N |
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| XLogP | 5.53 |
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| TPSA | 91.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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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 | 453.38 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 24508791) is (3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of (3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is CPJHDNRWMBSDDJ-ACCUITESSA-N. The full InChI is InChI=1S/C23H14F3N3O4/c24-23(25,26)14-5-7-16-18(12-14)27-21-13(9-10-28(21)22(16)30)11-15-6-8-20(33-15)17-3-1-2-4-19(17)29(31)32/h1-8,11-12H,9-10H2/b13-11+.
What are the key properties of (3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 453.38 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 24508791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).