About (3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one
(3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one (PubChem CID 2261688) has the molecular formula C21H11BrClNO5
and a molecular weight of 472.68 g/mol. Its IUPAC name is (3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one.
Molecular Properties
| Compound Name | (3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one |
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| PubChem CID | 2261688 |
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| Molecular Formula | C21H11BrClNO5 |
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| Molecular Weight | 472.68 g/mol |
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| Exact Mass | 470.95 |
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| IUPAC Name | (3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one |
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| SMILES | O=C1OC(c2ccc(Br)cc2)=C/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 |
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| InChI | InChI=1S/C21H11BrClNO5/c22-14-3-1-12(2-4-14)20-10-13(21(25)29-20)9-16-6-8-19(28-16)17-11-15(24(26)27)5-7-18(17)23/h1-11H/b13-9- |
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| InChIKey | RXNGUNXHAYSTPL-LCYFTJDESA-N |
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| XLogP | 6.25 |
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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 | 4 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 472.68 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'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 (3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one?
The IUPAC name of (3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one (CID 2261688) is (3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one.
What is the SMILES notation for (3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one?
The canonical SMILES for (3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one is O=C1OC(c2ccc(Br)cc2)=C/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1.
What is the InChIKey of (3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one?
The InChIKey is RXNGUNXHAYSTPL-LCYFTJDESA-N. The full InChI is InChI=1S/C21H11BrClNO5/c22-14-3-1-12(2-4-14)20-10-13(21(25)29-20)9-16-6-8-19(28-16)17-11-15(24(26)27)5-7-18(17)23/h1-11H/b13-9-.
What are the key properties of (3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one?
(3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one has a molecular weight of 472.68 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one is sourced from PubChem (CID 2261688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).