About methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate
methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate (PubChem CID 162673473) has the molecular formula C28H23F4N3O5
and a molecular weight of 557.50 g/mol. Its IUPAC name is methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate |
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| PubChem CID | 162673473 |
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| Molecular Formula | C28H23F4N3O5 |
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| Molecular Weight | 557.50 g/mol |
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| Exact Mass | 557.16 |
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| IUPAC Name | methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate |
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| SMILES | COC(=O)Cn1cnc2cc(C(=O)NCCOCc3ccc(C(F)(F)F)cc3)c(-c3cccc(F)c3)cc2c1=O |
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| InChI | InChI=1S/C28H23F4N3O5/c1-39-25(36)14-35-16-34-24-13-22(21(12-23(24)27(35)38)18-3-2-4-20(29)11-18)26(37)33-9-10-40-15-17-5-7-19(8-6-17)28(30,31)32/h2-8,11-13,16H,9-10,14-15H2,1H3,(H,33,37) |
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| InChIKey | NURVQHWNVCJQMZ-UHFFFAOYSA-N |
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| XLogP | 4.34 |
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| TPSA | 99.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.50 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate (CID 162673473) is methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate is COC(=O)Cn1cnc2cc(C(=O)NCCOCc3ccc(C(F)(F)F)cc3)c(-c3cccc(F)c3)cc2c1=O.
What is the InChIKey of methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate?
The InChIKey is NURVQHWNVCJQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O5/c1-39-25(36)14-35-16-34-24-13-22(21(12-23(24)27(35)38)18-3-2-4-20(29)11-18)26(37)33-9-10-40-15-17-5-7-19(8-6-17)28(30,31)32/h2-8,11-13,16H,9-10,14-15H2,1H3,(H,33,37).
What are the key properties of methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate?
methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate has a molecular weight of 557.50 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate is sourced from PubChem (CID 162673473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).