About (E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
(E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19541335) has the molecular formula C20H13BrFNO5
and a molecular weight of 446.23 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one |
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| PubChem CID | 19541335 |
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| Molecular Formula | C20H13BrFNO5 |
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| Molecular Weight | 446.23 g/mol |
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| Exact Mass | 445.00 |
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| IUPAC Name | (E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one |
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| SMILES | O=C(/C=C/c1ccc(COc2cc(F)ccc2[N+](=O)[O-])o1)c1ccc(Br)cc1 |
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| InChI | InChI=1S/C20H13BrFNO5/c21-14-3-1-13(2-4-14)19(24)10-8-16-6-7-17(28-16)12-27-20-11-15(22)5-9-18(20)23(25)26/h1-11H,12H2/b10-8+ |
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| InChIKey | ZXPHCOXNUHMMQP-CSKARUKUSA-N |
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| XLogP | 5.56 |
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| TPSA | 82.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 446.23 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', '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 (E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19541335) is (E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2cc(F)ccc2[N+](=O)[O-])o1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is ZXPHCOXNUHMMQP-CSKARUKUSA-N. The full InChI is InChI=1S/C20H13BrFNO5/c21-14-3-1-13(2-4-14)19(24)10-8-16-6-7-17(28-16)12-27-20-11-15(22)5-9-18(20)23(25)26/h1-11H,12H2/b10-8+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 446.23 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19541335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).