About ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate
ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate (PubChem CID 155728542) has the molecular formula C26H27FN4O3
and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate.
Molecular Properties
| Compound Name | ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate |
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| PubChem CID | 155728542 |
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| Molecular Formula | C26H27FN4O3 |
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| Molecular Weight | 462.53 g/mol |
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| Exact Mass | 462.21 |
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| IUPAC Name | ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate |
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| SMILES | C=C(/C=C\C(C)=N\C)CNc1ncnc2c(OCC(=O)OCC)cc(-c3ccc(F)cc3)cc12 |
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| InChI | InChI=1S/C26H27FN4O3/c1-5-33-24(32)15-34-23-13-20(19-8-10-21(27)11-9-19)12-22-25(23)30-16-31-26(22)29-14-17(2)6-7-18(3)28-4/h6-13,16H,2,5,14-15H2,1,3-4H3,(H,29,30,31)/b7-6-,28-18+ |
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| InChIKey | RKFWFEPLRXDXNX-CYDLDNAOSA-N |
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| XLogP | 4.99 |
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| TPSA | 85.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 462.53 |
| LogP ≤ 5 | 4.99 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate?
The IUPAC name of ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate (CID 155728542) is ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate?
The canonical SMILES for ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate is C=C(/C=C\C(C)=N\C)CNc1ncnc2c(OCC(=O)OCC)cc(-c3ccc(F)cc3)cc12.
What is the InChIKey of ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate?
The InChIKey is RKFWFEPLRXDXNX-CYDLDNAOSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-5-33-24(32)15-34-23-13-20(19-8-10-21(27)11-9-19)12-22-25(23)30-16-31-26(22)29-14-17(2)6-7-18(3)28-4/h6-13,16H,2,5,14-15H2,1,3-4H3,(H,29,30,31)/b7-6-,28-18+.
What are the key properties of ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate?
ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate has a molecular weight of 462.53 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate is sourced from PubChem (CID 155728542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).