About 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane (PubChem CID 87403850) has the molecular formula C36H40O6
and a molecular weight of 568.71 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane.
Molecular Properties
| Compound Name | 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane |
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| PubChem CID | 87403850 |
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| Molecular Formula | C36H40O6 |
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| Molecular Weight | 568.71 g/mol |
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| Exact Mass | 568.28 |
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| IUPAC Name | 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane |
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| SMILES | CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1 |
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| InChI | InChI=1S/C21H24O4.C15H16O2/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,19-20H,11-14H2,1-2H3;3-10,16-17H,1-2H3 |
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| InChIKey | KHORFZBBHPTCQP-UHFFFAOYSA-N |
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| XLogP | 6.99 |
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| TPSA | 83.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.71 |
| LogP ≤ 5 | 6.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
The IUPAC name of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane (CID 87403850) is 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane is CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
The InChIKey is KHORFZBBHPTCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4.C15H16O2/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,19-20H,11-14H2,1-2H3;3-10,16-17H,1-2H3.
What are the key properties of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane has a molecular weight of 568.71 g/mol, XLogP of 6.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 87403850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).