About 2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde
2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde (PubChem CID 167005384) has the molecular formula C29H21F3INO2
and a molecular weight of 599.39 g/mol. Its IUPAC name is 2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde.
Molecular Properties
| Compound Name | 2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde |
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| PubChem CID | 167005384 |
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| Molecular Formula | C29H21F3INO2 |
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| Molecular Weight | 599.39 g/mol |
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| Exact Mass | 599.06 |
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| IUPAC Name | 2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde |
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| SMILES | Cc1c(/C=C/c2cc(OCc3cc(I)ccn3)c(C=O)cc2C(F)(F)F)cccc1-c1ccccc1 |
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| InChI | InChI=1S/C29H21F3INO2/c1-19-20(8-5-9-26(19)21-6-3-2-4-7-21)10-11-22-15-28(23(17-35)14-27(22)29(30,31)32)36-18-25-16-24(33)12-13-34-25/h2-17H,18H2,1H3/b11-10+ |
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| InChIKey | RDVUQNKFTGRQEP-ZHACJKMWSA-N |
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| XLogP | 8.24 |
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| TPSA | 39.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.39 |
| LogP ≤ 5 | 8.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde (CID 167005384) is 2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde is Cc1c(/C=C/c2cc(OCc3cc(I)ccn3)c(C=O)cc2C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of 2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde?
The InChIKey is RDVUQNKFTGRQEP-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H21F3INO2/c1-19-20(8-5-9-26(19)21-6-3-2-4-7-21)10-11-22-15-28(23(17-35)14-27(22)29(30,31)32)36-18-25-16-24(33)12-13-34-25/h2-17H,18H2,1H3/b11-10+.
What are the key properties of 2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde?
2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde has a molecular weight of 599.39 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodo-2-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 167005384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).