About ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol (PubChem CID 145476465) has the molecular formula C28H32FN5O5
and a molecular weight of 537.59 g/mol. Its IUPAC name is ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol.
Molecular Properties
| Compound Name | ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol |
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| PubChem CID | 145476465 |
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| Molecular Formula | C28H32FN5O5 |
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| Molecular Weight | 537.59 g/mol |
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| Exact Mass | 537.24 |
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| IUPAC Name | ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol |
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| SMILES | CC.CC.O=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c3cc(N4CCOCC4)c(F)cc3n2)o1 |
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| InChI | InChI=1S/C24H20FN5O5.2C2H6/c25-19-14-20-18(13-21(19)29-9-11-34-12-10-29)24(26-15-1-3-16(31)4-2-15)28-22(27-20)7-5-17-6-8-23(35-17)30(32)33;2*1-2/h1-8,13-14,31H,9-12H2,(H,26,27,28);2*1-2H3/b7-5+;; |
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| InChIKey | WXIPOZTUNWOYCE-WVKUUHRJSA-N |
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| XLogP | 6.78 |
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| TPSA | 126.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.59 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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 ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol?
The IUPAC name of ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol (CID 145476465) is ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol.
What is the SMILES notation for ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol?
The canonical SMILES for ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol is CC.CC.O=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c3cc(N4CCOCC4)c(F)cc3n2)o1.
What is the InChIKey of ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol?
The InChIKey is WXIPOZTUNWOYCE-WVKUUHRJSA-N. The full InChI is InChI=1S/C24H20FN5O5.2C2H6/c25-19-14-20-18(13-21(19)29-9-11-34-12-10-29)24(26-15-1-3-16(31)4-2-15)28-22(27-20)7-5-17-6-8-23(35-17)30(32)33;2*1-2/h1-8,13-14,31H,9-12H2,(H,26,27,28);2*1-2H3/b7-5+;;.
What are the key properties of ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol?
ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol has a molecular weight of 537.59 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol is sourced from PubChem (CID 145476465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).