About 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde
3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde (PubChem CID 139194689) has the molecular formula C26H26O5
and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde.
Molecular Properties
| Compound Name | 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde |
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| PubChem CID | 139194689 |
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| Molecular Formula | C26H26O5 |
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| Molecular Weight | 418.49 g/mol |
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| Exact Mass | 418.18 |
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| IUPAC Name | 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde |
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| SMILES | COc1c(C=O)cc(C)cc1/C=C1\CCC/C(=C\c2cc(C)cc(C=O)c2OC)C1=O |
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| InChI | InChI=1S/C26H26O5/c1-16-8-20(25(30-3)22(10-16)14-27)12-18-6-5-7-19(24(18)29)13-21-9-17(2)11-23(15-28)26(21)31-4/h8-15H,5-7H2,1-4H3/b18-12+,19-13+ |
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| InChIKey | SAWODKMHDGPRFE-KLCVKJMQSA-N |
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| XLogP | 5.17 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 418.49 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde?
The IUPAC name of 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde (CID 139194689) is 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde.
What is the SMILES notation for 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde?
The canonical SMILES for 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde is COc1c(C=O)cc(C)cc1/C=C1\CCC/C(=C\c2cc(C)cc(C=O)c2OC)C1=O.
What is the InChIKey of 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde?
The InChIKey is SAWODKMHDGPRFE-KLCVKJMQSA-N. The full InChI is InChI=1S/C26H26O5/c1-16-8-20(25(30-3)22(10-16)14-27)12-18-6-5-7-19(24(18)29)13-21-9-17(2)11-23(15-28)26(21)31-4/h8-15H,5-7H2,1-4H3/b18-12+,19-13+.
What are the key properties of 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde?
3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde has a molecular weight of 418.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde is sourced from PubChem (CID 139194689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).