About 3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate
3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate (PubChem CID 162722334) has the molecular formula C23H23F2N5O
and a molecular weight of 423.47 g/mol. Its IUPAC name is 3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate.
Molecular Properties
| Compound Name | 3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate |
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| PubChem CID | 162722334 |
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| Molecular Formula | C23H23F2N5O |
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| Molecular Weight | 423.47 g/mol |
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| Exact Mass | 423.19 |
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| IUPAC Name | 3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate |
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| SMILES | C=C(O/C(=N\C)c1ccc(Cn2nnc(/C(=C/C)c3ccccc3C)n2)cc1)C(F)F |
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| InChI | InChI=1S/C23H23F2N5O/c1-5-19(20-9-7-6-8-15(20)2)22-27-29-30(28-22)14-17-10-12-18(13-11-17)23(26-4)31-16(3)21(24)25/h5-13,21H,3,14H2,1-2,4H3/b19-5+,26-23- |
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| InChIKey | PXCPCJNIADWKLN-CUXTZDTPSA-N |
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| XLogP | 4.65 |
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| TPSA | 65.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 423.47 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate?
The IUPAC name of 3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate (CID 162722334) is 3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate.
What is the SMILES notation for 3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate?
The canonical SMILES for 3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate is C=C(O/C(=N\C)c1ccc(Cn2nnc(/C(=C/C)c3ccccc3C)n2)cc1)C(F)F.
What is the InChIKey of 3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate?
The InChIKey is PXCPCJNIADWKLN-CUXTZDTPSA-N. The full InChI is InChI=1S/C23H23F2N5O/c1-5-19(20-9-7-6-8-15(20)2)22-27-29-30(28-22)14-17-10-12-18(13-11-17)23(26-4)31-16(3)21(24)25/h5-13,21H,3,14H2,1-2,4H3/b19-5+,26-23-.
What are the key properties of 3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate?
3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate has a molecular weight of 423.47 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate is sourced from PubChem (CID 162722334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).