About 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde
2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde (PubChem CID 159083533) has the molecular formula C45H39BrN2O4
and a molecular weight of 751.72 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde.
Molecular Properties
| Compound Name | 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde |
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| PubChem CID | 159083533 |
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| Molecular Formula | C45H39BrN2O4 |
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| Molecular Weight | 751.72 g/mol |
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| Exact Mass | 750.21 |
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| IUPAC Name | 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde |
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| SMILES | C.CN(c1ccccc1)c1ccc(-c2cc3ccc(C=O)cc3o2)cc1.CNc1ccccc1.O=Cc1ccc2cc(-c3ccc(Br)cc3)oc2c1 |
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| InChI | InChI=1S/C22H17NO2.C15H9BrO2.C7H9N.CH4/c1-23(19-5-3-2-4-6-19)20-11-9-17(10-12-20)22-14-18-8-7-16(15-24)13-21(18)25-22;16-13-5-3-11(4-6-13)15-8-12-2-1-10(9-17)7-14(12)18-15;1-8-7-5-3-2-4-6-7;/h2-15H,1H3;1-9H;2-6,8H,1H3;1H4 |
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| InChIKey | KBDRNOMUAHMEMD-UHFFFAOYSA-N |
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| XLogP | 12.72 |
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| TPSA | 75.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 751.72 |
| LogP ≤ 5 | 12.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde?
The IUPAC name of 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde (CID 159083533) is 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde.
What is the SMILES notation for 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde?
The canonical SMILES for 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde is C.CN(c1ccccc1)c1ccc(-c2cc3ccc(C=O)cc3o2)cc1.CNc1ccccc1.O=Cc1ccc2cc(-c3ccc(Br)cc3)oc2c1.
What is the InChIKey of 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde?
The InChIKey is KBDRNOMUAHMEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2.C15H9BrO2.C7H9N.CH4/c1-23(19-5-3-2-4-6-19)20-11-9-17(10-12-20)22-14-18-8-7-16(15-24)13-21(18)25-22;16-13-5-3-11(4-6-13)15-8-12-2-1-10(9-17)7-14(12)18-15;1-8-7-5-3-2-4-6-7;/h2-15H,1H3;1-9H;2-6,8H,1H3;1H4.
What are the key properties of 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde?
2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde has a molecular weight of 751.72 g/mol, XLogP of 12.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde is sourced from PubChem (CID 159083533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).