About 2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile
2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile (PubChem CID 139755798) has the molecular formula C30H25IN2O6
and a molecular weight of 636.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile |
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| PubChem CID | 139755798 |
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| Molecular Formula | C30H25IN2O6 |
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| Molecular Weight | 636.44 g/mol |
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| Exact Mass | 636.08 |
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| IUPAC Name | 2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile |
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| SMILES | COc1ccc(-c2c(I)c(C)nc(Oc3ccc4c(c3)OCO4)c2C#N)cc1OCCOCc1ccccc1 |
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| InChI | InChI=1S/C30H25IN2O6/c1-19-29(31)28(23(16-32)30(33-19)39-22-9-11-25-27(15-22)38-18-37-25)21-8-10-24(34-2)26(14-21)36-13-12-35-17-20-6-4-3-5-7-20/h3-11,14-15H,12-13,17-18H2,1-2H3 |
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| InChIKey | JJFYPOLHDBRTGF-UHFFFAOYSA-N |
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| XLogP | 6.66 |
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| TPSA | 92.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 636.44 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile (CID 139755798) is 2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile is COc1ccc(-c2c(I)c(C)nc(Oc3ccc4c(c3)OCO4)c2C#N)cc1OCCOCc1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is JJFYPOLHDBRTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25IN2O6/c1-19-29(31)28(23(16-32)30(33-19)39-22-9-11-25-27(15-22)38-18-37-25)21-8-10-24(34-2)26(14-21)36-13-12-35-17-20-6-4-3-5-7-20/h3-11,14-15H,12-13,17-18H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile?
2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 636.44 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-5-iodo-4-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139755798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).