About [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
[3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate (PubChem CID 141224434) has the molecular formula C45H44O8
and a molecular weight of 712.84 g/mol. Its IUPAC name is [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate |
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| PubChem CID | 141224434 |
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| Molecular Formula | C45H44O8 |
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| Molecular Weight | 712.84 g/mol |
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| Exact Mass | 712.30 |
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| IUPAC Name | [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OC(CCOc1cccc(C)c1OCCC(OC(=O)C(=C)C)Oc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C45H44O8/c1-31(2)44(46)52-41(50-38-23-19-36(20-24-38)34-14-8-6-9-15-34)27-29-48-40-18-12-13-33(5)43(40)49-30-28-42(53-45(47)32(3)4)51-39-25-21-37(22-26-39)35-16-10-7-11-17-35/h6-26,41-42H,1,3,27-30H2,2,4-5H3 |
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| InChIKey | BTAZMVFSPPYUHD-UHFFFAOYSA-N |
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| XLogP | 9.92 |
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| TPSA | 89.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 712.84 |
| LogP ≤ 5 | 9.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate (CID 141224434) is [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCOc1cccc(C)c1OCCC(OC(=O)C(=C)C)Oc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is BTAZMVFSPPYUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44O8/c1-31(2)44(46)52-41(50-38-23-19-36(20-24-38)34-14-8-6-9-15-34)27-29-48-40-18-12-13-33(5)43(40)49-30-28-42(53-45(47)32(3)4)51-39-25-21-37(22-26-39)35-16-10-7-11-17-35/h6-26,41-42H,1,3,27-30H2,2,4-5H3.
What are the key properties of [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
[3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 712.84 g/mol, XLogP of 9.92, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141224434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).