About 3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde
3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde (PubChem CID 11028483) has the molecular formula C40H38O6
and a molecular weight of 614.74 g/mol. Its IUPAC name is 3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde.
Molecular Properties
| Compound Name | 3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde |
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| PubChem CID | 11028483 |
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| Molecular Formula | C40H38O6 |
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| Molecular Weight | 614.74 g/mol |
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| Exact Mass | 614.27 |
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| IUPAC Name | 3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde |
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| SMILES | O=Cc1cccc(COCc2cccc(COCc3cccc(COCc4cccc(COCc5cccc(C=O)c5)c4)c3)c2)c1 |
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| InChI | InChI=1S/C40H38O6/c41-21-31-6-1-8-33(16-31)23-43-25-35-10-3-12-37(18-35)27-45-29-39-14-5-15-40(20-39)30-46-28-38-13-4-11-36(19-38)26-44-24-34-9-2-7-32(17-34)22-42/h1-22H,23-30H2 |
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| InChIKey | QMZOTKYHVWPGAA-UHFFFAOYSA-N |
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| XLogP | 8.18 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 614.74 |
| LogP ≤ 5 | 8.18 |
| H-Bond Donors ≤ 5 | 0 |
| 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 3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde?
The IUPAC name of 3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde (CID 11028483) is 3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde.
What is the SMILES notation for 3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde?
The canonical SMILES for 3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde is O=Cc1cccc(COCc2cccc(COCc3cccc(COCc4cccc(COCc5cccc(C=O)c5)c4)c3)c2)c1.
What is the InChIKey of 3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde?
The InChIKey is QMZOTKYHVWPGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O6/c41-21-31-6-1-8-33(16-31)23-43-25-35-10-3-12-37(18-35)27-45-29-39-14-5-15-40(20-39)30-46-28-38-13-4-11-36(19-38)26-44-24-34-9-2-7-32(17-34)22-42/h1-22H,23-30H2.
What are the key properties of 3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde?
3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde has a molecular weight of 614.74 g/mol, XLogP of 8.18, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde is sourced from PubChem (CID 11028483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).