About [1-Phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
[1-Phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate (PubChem CID 23111056) has the molecular formula C36H34O6S3
and a molecular weight of 658.90 g/mol. Its IUPAC name is [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate.
Molecular Properties
| Compound Name | [1-Phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate |
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| PubChem CID | 23111056 |
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| Molecular Formula | C36H34O6S3 |
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| Molecular Weight | 658.90 g/mol |
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| Exact Mass | 658.15 |
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| IUPAC Name | [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate |
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| SMILES | C=CC(=O)OC(COC1=CC=CC=C1)CSC2=CC=C(C=C2)SC3=CC=C(C=C3)SCC(COC4=CC=CC=C4)OC(=O)C=C |
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| InChI | InChI=1S/C36H34O6S3/c1-3-35(37)41-29(23-39-27-11-7-5-8-12-27)25-43-31-15-19-33(20-16-31)45-34-21-17-32(18-22-34)44-26-30(42-36(38)4-2)24-40-28-13-9-6-10-14-28/h3-22,29-30H,1-2,23-26H2 |
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| InChIKey | OGYMXLAMKFMOBD-UHFFFAOYSA-N |
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| XLogP | 9.40 |
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| TPSA | 147.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 45 |
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| Complexity | 804 |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 658.90 |
| LogP ≤ 5 | 9.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-Phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate?
The IUPAC name of [1-Phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate (CID 23111056) is [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-Phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate?
The canonical SMILES for [1-Phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate is C=CC(=O)OC(COC1=CC=CC=C1)CSC2=CC=C(C=C2)SC3=CC=C(C=C3)SCC(COC4=CC=CC=C4)OC(=O)C=C.
What is the InChIKey of [1-Phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate?
The InChIKey is OGYMXLAMKFMOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O6S3/c1-3-35(37)41-29(23-39-27-11-7-5-8-12-27)25-43-31-15-19-33(20-16-31)45-34-21-17-32(18-22-34)44-26-30(42-36(38)4-2)24-40-28-13-9-6-10-14-28/h3-22,29-30H,1-2,23-26H2.
What are the key properties of [1-Phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate?
[1-Phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate has a molecular weight of 658.90 g/mol, XLogP of 9.40, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-Phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate is sourced from PubChem (CID 23111056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).