About [4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate
[4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate (PubChem CID 146436476) has the molecular formula C36H30O7
and a molecular weight of 574.63 g/mol. Its IUPAC name is [4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate.
Molecular Properties
| Compound Name | [4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate |
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| PubChem CID | 146436476 |
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| Molecular Formula | C36H30O7 |
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| Molecular Weight | 574.63 g/mol |
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| Exact Mass | 574.20 |
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| IUPAC Name | [4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate |
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| SMILES | Cc1cc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(OC(=O)Oc5ccccc5)c(C)c4)cc3C)c(C)c2)ccc1O |
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| InChI | InChI=1S/C36H30O7/c1-22-18-26(10-14-31(22)37)27-11-16-33(24(3)19-27)42-36(39)43-34-17-13-29(21-25(34)4)28-12-15-32(23(2)20-28)41-35(38)40-30-8-6-5-7-9-30/h5-21,37H,1-4H3 |
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| InChIKey | XEFDJLDWOQAYEK-UHFFFAOYSA-N |
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| XLogP | 9.12 |
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| TPSA | 91.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 574.63 |
| LogP ≤ 5 | 9.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate?
The IUPAC name of [4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate (CID 146436476) is [4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate.
What is the SMILES notation for [4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate?
The canonical SMILES for [4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate is Cc1cc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(OC(=O)Oc5ccccc5)c(C)c4)cc3C)c(C)c2)ccc1O.
What is the InChIKey of [4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate?
The InChIKey is XEFDJLDWOQAYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O7/c1-22-18-26(10-14-31(22)37)27-11-16-33(24(3)19-27)42-36(39)43-34-17-13-29(21-25(34)4)28-12-15-32(23(2)20-28)41-35(38)40-30-8-6-5-7-9-30/h5-21,37H,1-4H3.
What are the key properties of [4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate?
[4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate has a molecular weight of 574.63 g/mol, XLogP of 9.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate is sourced from PubChem (CID 146436476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).