About (Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine
(Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine (PubChem CID 54600421) has the molecular formula C31H24Cl2N2
and a molecular weight of 495.45 g/mol. Its IUPAC name is (Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine.
Molecular Properties
| Compound Name | (Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine |
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| PubChem CID | 54600421 |
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| Molecular Formula | C31H24Cl2N2 |
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| Molecular Weight | 495.45 g/mol |
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| Exact Mass | 494.13 |
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| IUPAC Name | (Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine |
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| SMILES | Clc1cc(Cc2ccc(/N=C/C=C/c3ccccc3)c(Cl)c2)ccc1/N=C/C=C\c1ccccc1 |
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| InChI | InChI=1S/C31H24Cl2N2/c32-28-22-26(15-17-30(28)34-19-7-13-24-9-3-1-4-10-24)21-27-16-18-31(29(33)23-27)35-20-8-14-25-11-5-2-6-12-25/h1-20,22-23H,21H2/b13-7-,14-8+,34-19+,35-20+ |
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| InChIKey | GDJFHTNEKSKXAH-YZKDKREZSA-N |
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| XLogP | 9.42 |
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| TPSA | 24.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.45 |
| LogP ≤ 5 | 9.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine?
The IUPAC name of (Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine (CID 54600421) is (Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine?
The canonical SMILES for (Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine is Clc1cc(Cc2ccc(/N=C/C=C/c3ccccc3)c(Cl)c2)ccc1/N=C/C=C\c1ccccc1.
What is the InChIKey of (Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine?
The InChIKey is GDJFHTNEKSKXAH-YZKDKREZSA-N. The full InChI is InChI=1S/C31H24Cl2N2/c32-28-22-26(15-17-30(28)34-19-7-13-24-9-3-1-4-10-24)21-27-16-18-31(29(33)23-27)35-20-8-14-25-11-5-2-6-12-25/h1-20,22-23H,21H2/b13-7-,14-8+,34-19+,35-20+.
What are the key properties of (Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine?
(Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine has a molecular weight of 495.45 g/mol, XLogP of 9.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 54600421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).