About [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 68830864) has the molecular formula C38H38O5
and a molecular weight of 574.72 g/mol. Its IUPAC name is [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate |
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| PubChem CID | 68830864 |
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| Molecular Formula | C38H38O5 |
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| Molecular Weight | 574.72 g/mol |
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| Exact Mass | 574.27 |
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| IUPAC Name | [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(C(C)(C)c4ccc(OC(=O)C(=C)C)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C38H38O5/c1-25(2)35(39)42-33-21-13-29(14-22-33)37(5,6)27-9-17-31(18-10-27)41-32-19-11-28(12-20-32)38(7,8)30-15-23-34(24-16-30)43-36(40)26(3)4/h9-24H,1,3H2,2,4-8H3 |
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| InChIKey | XQFVKUIOBGSMJX-UHFFFAOYSA-N |
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| XLogP | 9.09 |
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| TPSA | 61.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.72 |
| LogP ≤ 5 | 9.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate (CID 68830864) is [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(C(C)(C)c4ccc(OC(=O)C(=C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is XQFVKUIOBGSMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O5/c1-25(2)35(39)42-33-21-13-29(14-22-33)37(5,6)27-9-17-31(18-10-27)41-32-19-11-28(12-20-32)38(7,8)30-15-23-34(24-16-30)43-36(40)26(3)4/h9-24H,1,3H2,2,4-8H3.
What are the key properties of [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 574.72 g/mol, XLogP of 9.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 68830864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).