About [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate
[4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate (PubChem CID 58776347) has the molecular formula C46H44F6O10
and a molecular weight of 870.84 g/mol. Its IUPAC name is [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate.
Molecular Properties
| Compound Name | [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate |
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| PubChem CID | 58776347 |
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| Molecular Formula | C46H44F6O10 |
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| Molecular Weight | 870.84 g/mol |
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| Exact Mass | 870.28 |
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| IUPAC Name | [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate |
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| SMILES | C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(CCCCc3ccc(OC(=O)c4ccc(OCCOC(=O)C=C)cc4)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1 |
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| InChI | InChI=1S/C46H44F6O10/c1-3-39(53)59-28-10-6-5-9-27-57-35-22-17-34(18-23-35)44(56)62-38-26-19-32(41(45(47,48)49)42(38)46(50,51)52)12-8-7-11-31-13-20-37(21-14-31)61-43(55)33-15-24-36(25-16-33)58-29-30-60-40(54)4-2/h3-4,13-26H,1-2,5-12,27-30H2 |
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| InChIKey | JHRDPIHLSVAYBU-UHFFFAOYSA-N |
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| XLogP | 10.50 |
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| TPSA | 123.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 870.84 |
| LogP ≤ 5 | 10.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate?
The IUPAC name of [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate (CID 58776347) is [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate.
What is the SMILES notation for [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate?
The canonical SMILES for [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(CCCCc3ccc(OC(=O)c4ccc(OCCOC(=O)C=C)cc4)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1.
What is the InChIKey of [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate?
The InChIKey is JHRDPIHLSVAYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F6O10/c1-3-39(53)59-28-10-6-5-9-27-57-35-22-17-34(18-23-35)44(56)62-38-26-19-32(41(45(47,48)49)42(38)46(50,51)52)12-8-7-11-31-13-20-37(21-14-31)61-43(55)33-15-24-36(25-16-33)58-29-30-60-40(54)4-2/h3-4,13-26H,1-2,5-12,27-30H2.
What are the key properties of [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate?
[4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate has a molecular weight of 870.84 g/mol, XLogP of 10.50, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl]butyl]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate is sourced from PubChem (CID 58776347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).