About 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile
2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile (PubChem CID 135361654) has the molecular formula C30H25N3O6
and a molecular weight of 523.55 g/mol. Its IUPAC name is 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile.
Molecular Properties
| Compound Name | 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile |
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| PubChem CID | 135361654 |
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| Molecular Formula | C30H25N3O6 |
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| Molecular Weight | 523.55 g/mol |
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| Exact Mass | 523.17 |
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| IUPAC Name | 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile |
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| SMILES | COc1nc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C#N)c2C)ccc1C=O |
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| InChI | InChI=1S/C30H25N3O6/c1-19-22(17-38-27-12-10-20(15-34)29(32-27)36-2)6-4-8-24(19)25-9-5-7-23(26(25)14-31)18-39-28-13-11-21(16-35)30(33-28)37-3/h4-13,15-16H,17-18H2,1-3H3 |
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| InChIKey | BAVXYGFCUQWENF-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 120.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.55 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile?
The IUPAC name of 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile (CID 135361654) is 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile.
What is the SMILES notation for 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile?
The canonical SMILES for 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile is COc1nc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C#N)c2C)ccc1C=O.
What is the InChIKey of 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile?
The InChIKey is BAVXYGFCUQWENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O6/c1-19-22(17-38-27-12-10-20(15-34)29(32-27)36-2)6-4-8-24(19)25-9-5-7-23(26(25)14-31)18-39-28-13-11-21(16-35)30(33-28)37-3/h4-13,15-16H,17-18H2,1-3H3.
What are the key properties of 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile?
2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile has a molecular weight of 523.55 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile is sourced from PubChem (CID 135361654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).