About [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
[3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate (PubChem CID 141224428) has the molecular formula C44H42O8
and a molecular weight of 698.81 g/mol. Its IUPAC name is [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate |
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| PubChem CID | 141224428 |
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| Molecular Formula | C44H42O8 |
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| Molecular Weight | 698.81 g/mol |
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| Exact Mass | 698.29 |
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| IUPAC Name | [3-[3-[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(OCCC(OC(=O)C(=C)C)Oc2ccc(-c3ccccc3)cc2)c1)Oc1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C44H42O8/c1-31(2)43(45)51-41(49-37-22-18-35(19-23-37)33-12-7-5-8-13-33)26-28-47-39-16-11-17-40(30-39)48-29-27-42(52-44(46)32(3)4)50-38-24-20-36(21-25-38)34-14-9-6-10-15-34/h5-25,30,41-42H,1,3,26-29H2,2,4H3 |
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| InChIKey | CEIXWZXBYTWPAU-UHFFFAOYSA-N |
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| XLogP | 9.61 |
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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 | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 698.81 |
| LogP ≤ 5 | 9.61 |
| 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-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate (CID 141224428) is [3-[3-[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-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-[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(OCCC(OC(=O)C(=C)C)Oc2ccc(-c3ccccc3)cc2)c1)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is CEIXWZXBYTWPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O8/c1-31(2)43(45)51-41(49-37-22-18-35(19-23-37)33-12-7-5-8-13-33)26-28-47-39-16-11-17-40(30-39)48-29-27-42(52-44(46)32(3)4)50-38-24-20-36(21-25-38)34-14-9-6-10-15-34/h5-25,30,41-42H,1,3,26-29H2,2,4H3.
What are the key properties of [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
[3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 698.81 g/mol, XLogP of 9.61, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141224428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).