About [4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate
[4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate (PubChem CID 163192600) has the molecular formula C44H34O11
and a molecular weight of 738.75 g/mol. Its IUPAC name is [4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate.
Molecular Properties
| Compound Name | [4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate |
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| PubChem CID | 163192600 |
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| Molecular Formula | C44H34O11 |
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| Molecular Weight | 738.75 g/mol |
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| Exact Mass | 738.21 |
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| IUPAC Name | [4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate |
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| SMILES | O=C(Oc1ccc(C(=O)Oc2ccc(CCOCCc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(O)cc5)cc4)cc3)cc2)cc1)c1ccc(O)cc1 |
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| InChI | InChI=1S/C44H34O11/c45-35-13-5-31(6-14-35)41(47)54-39-21-9-33(10-22-39)43(49)52-37-17-1-29(2-18-37)25-27-51-28-26-30-3-19-38(20-4-30)53-44(50)34-11-23-40(24-12-34)55-42(48)32-7-15-36(46)16-8-32/h1-24,45-46H,25-28H2 |
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| InChIKey | YJZNBHMSPPZZIP-UHFFFAOYSA-N |
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| XLogP | 7.78 |
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| TPSA | 154.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 738.75 |
| LogP ≤ 5 | 7.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate?
The IUPAC name of [4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate (CID 163192600) is [4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate.
What is the SMILES notation for [4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate?
The canonical SMILES for [4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate is O=C(Oc1ccc(C(=O)Oc2ccc(CCOCCc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(O)cc5)cc4)cc3)cc2)cc1)c1ccc(O)cc1.
What is the InChIKey of [4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate?
The InChIKey is YJZNBHMSPPZZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34O11/c45-35-13-5-31(6-14-35)41(47)54-39-21-9-33(10-22-39)43(49)52-37-17-1-29(2-18-37)25-27-51-28-26-30-3-19-38(20-4-30)53-44(50)34-11-23-40(24-12-34)55-42(48)32-7-15-36(46)16-8-32/h1-24,45-46H,25-28H2.
What are the key properties of [4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate?
[4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate has a molecular weight of 738.75 g/mol, XLogP of 7.78, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[2-[4-[4-(4-hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate is sourced from PubChem (CID 163192600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).