About [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 23853617) has the molecular formula C30H25ClN2O5
and a molecular weight of 528.99 g/mol. Its IUPAC name is [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
Molecular Properties
| Compound Name | [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate |
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| PubChem CID | 23853617 |
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| Molecular Formula | C30H25ClN2O5 |
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| Molecular Weight | 528.99 g/mol |
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| Exact Mass | 528.15 |
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| IUPAC Name | [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate |
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| SMILES | COc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O |
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| InChI | InChI=1S/C30H25ClN2O5/c1-18(2)14-25(33-28(34)23-6-4-5-7-24(23)29(33)35)30(36)38-26-13-8-19(16-27(26)37-3)15-21(17-32)20-9-11-22(31)12-10-20/h4-13,15-16,18,25H,14H2,1-3H3 |
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| InChIKey | LKPNLFBMWLTRJQ-UHFFFAOYSA-N |
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| XLogP | 6.03 |
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| TPSA | 96.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.99 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 23853617) is [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is COc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is LKPNLFBMWLTRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O5/c1-18(2)14-25(33-28(34)23-6-4-5-7-24(23)29(33)35)30(36)38-26-13-8-19(16-27(26)37-3)15-21(17-32)20-9-11-22(31)12-10-20/h4-13,15-16,18,25H,14H2,1-3H3.
What are the key properties of [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 528.99 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 23853617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).