About 2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane
2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane (PubChem CID 72562916) has the molecular formula C30H30O6
and a molecular weight of 486.56 g/mol. Its IUPAC name is 2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane.
Molecular Properties
| Compound Name | 2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane |
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| PubChem CID | 72562916 |
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| Molecular Formula | C30H30O6 |
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| Molecular Weight | 486.56 g/mol |
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| Exact Mass | 486.20 |
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| IUPAC Name | 2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane |
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| SMILES | C(=Cc1ccc(OCOCC2CO2)cc1)c1ccc(C=Cc2ccc(OCOCC3CO3)cc2)cc1 |
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| InChI | InChI=1S/C30H30O6/c1-2-24(6-8-26-11-15-28(16-12-26)36-22-32-18-30-20-34-30)4-3-23(1)5-7-25-9-13-27(14-10-25)35-21-31-17-29-19-33-29/h1-16,29-30H,17-22H2 |
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| InChIKey | LTTZIAWJVSZPLS-UHFFFAOYSA-N |
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| XLogP | 5.53 |
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| TPSA | 61.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.56 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane?
The IUPAC name of 2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane (CID 72562916) is 2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane?
The canonical SMILES for 2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane is C(=Cc1ccc(OCOCC2CO2)cc1)c1ccc(C=Cc2ccc(OCOCC3CO3)cc2)cc1.
What is the InChIKey of 2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane?
The InChIKey is LTTZIAWJVSZPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O6/c1-2-24(6-8-26-11-15-28(16-12-26)36-22-32-18-30-20-34-30)4-3-23(1)5-7-25-9-13-27(14-10-25)35-21-31-17-29-19-33-29/h1-16,29-30H,17-22H2.
What are the key properties of 2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane?
2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane has a molecular weight of 486.56 g/mol, XLogP of 5.53, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane is sourced from PubChem (CID 72562916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).