About 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate (PubChem CID 89415604) has the molecular formula C32H39NO6
and a molecular weight of 533.67 g/mol. Its IUPAC name is 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate |
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| PubChem CID | 89415604 |
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| Molecular Formula | C32H39NO6 |
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| Molecular Weight | 533.67 g/mol |
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| Exact Mass | 533.28 |
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| IUPAC Name | 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OC(CCCCCCCCCC)Oc1ccc(/C(C#N)=C/c2ccc3c(c2)OCO3)cc1OC |
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| InChI | InChI=1S/C32H39NO6/c1-5-6-7-8-9-10-11-12-13-31(39-32(34)23(2)3)38-28-17-15-25(20-29(28)35-4)26(21-33)18-24-14-16-27-30(19-24)37-22-36-27/h14-20,31H,2,5-13,22H2,1,3-4H3/b26-18+ |
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| InChIKey | ZDKXRLLBAIBFLD-NLRVBDNBSA-N |
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| XLogP | 7.84 |
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| TPSA | 87.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 16 |
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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 | 533.67 |
| LogP ≤ 5 | 7.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?
The IUPAC name of 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate (CID 89415604) is 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCCCC)Oc1ccc(/C(C#N)=C/c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?
The InChIKey is ZDKXRLLBAIBFLD-NLRVBDNBSA-N. The full InChI is InChI=1S/C32H39NO6/c1-5-6-7-8-9-10-11-12-13-31(39-32(34)23(2)3)38-28-17-15-25(20-29(28)35-4)26(21-33)18-24-14-16-27-30(19-24)37-22-36-27/h14-20,31H,2,5-13,22H2,1,3-4H3/b26-18+.
What are the key properties of 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?
1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate has a molecular weight of 533.67 g/mol, XLogP of 7.84, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 89415604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).