About [4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate (PubChem CID 143295299) has the molecular formula C47H44O6
and a molecular weight of 704.86 g/mol. Its IUPAC name is [4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate.
Molecular Properties
| Compound Name | [4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate |
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| PubChem CID | 143295299 |
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| Molecular Formula | C47H44O6 |
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| Molecular Weight | 704.86 g/mol |
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| Exact Mass | 704.31 |
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| IUPAC Name | [4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate |
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| SMILES | CC(C)(c1ccccc1)c1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)Oc4ccc(C(C)(C)c5ccccc5)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C47H44O6/c1-45(2,33-13-9-7-10-14-33)35-17-25-39(26-18-35)50-43(48)52-41-29-21-37(22-30-41)47(5,6)38-23-31-42(32-24-38)53-44(49)51-40-27-19-36(20-28-40)46(3,4)34-15-11-8-12-16-34/h7-32H,1-6H3 |
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| InChIKey | YGYCKUBHBAHSST-UHFFFAOYSA-N |
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| XLogP | 11.82 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 704.86 |
| LogP ≤ 5 | 11.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate?
The IUPAC name of [4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate (CID 143295299) is [4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate.
What is the SMILES notation for [4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate?
The canonical SMILES for [4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate is CC(C)(c1ccccc1)c1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)Oc4ccc(C(C)(C)c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate?
The InChIKey is YGYCKUBHBAHSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44O6/c1-45(2,33-13-9-7-10-14-33)35-17-25-39(26-18-35)50-43(48)52-41-29-21-37(22-30-41)47(5,6)38-23-31-42(32-24-38)53-44(49)51-40-27-19-36(20-28-40)46(3,4)34-15-11-8-12-16-34/h7-32H,1-6H3.
What are the key properties of [4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate?
[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate has a molecular weight of 704.86 g/mol, XLogP of 11.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate is sourced from PubChem (CID 143295299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).