About [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate
[9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate (PubChem CID 59768846) has the molecular formula C48H46F6O10
and a molecular weight of 896.87 g/mol. Its IUPAC name is [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate.
Molecular Properties
| Compound Name | [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate |
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| PubChem CID | 59768846 |
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| Molecular Formula | C48H46F6O10 |
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| Molecular Weight | 896.87 g/mol |
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| Exact Mass | 896.30 |
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| IUPAC Name | [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate |
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| SMILES | C=C(C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OCCCCCCOC(=O)C(=C)C(F)(F)F)cc4)ccc2-3)cc1)C(F)(F)F |
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| InChI | InChI=1S/C48H46F6O10/c1-30-41-28-37(63-45(57)33-12-16-35(17-13-33)59-24-8-4-6-10-26-61-43(55)31(2)47(49,50)51)20-22-39(41)40-23-21-38(29-42(30)40)64-46(58)34-14-18-36(19-15-34)60-25-9-5-7-11-27-62-44(56)32(3)48(52,53)54/h12-23,28-30H,2-11,24-27H2,1H3 |
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| InChIKey | SOFOSBWSUHTQOF-UHFFFAOYSA-N |
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| XLogP | 11.46 |
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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 | 22 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 896.87 |
| LogP ≤ 5 | 11.46 |
| 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 [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate?
The IUPAC name of [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate (CID 59768846) is [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate.
What is the SMILES notation for [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate?
The canonical SMILES for [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate is C=C(C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OCCCCCCOC(=O)C(=C)C(F)(F)F)cc4)ccc2-3)cc1)C(F)(F)F.
What is the InChIKey of [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate?
The InChIKey is SOFOSBWSUHTQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46F6O10/c1-30-41-28-37(63-45(57)33-12-16-35(17-13-33)59-24-8-4-6-10-26-61-43(55)31(2)47(49,50)51)20-22-39(41)40-23-21-38(29-42(30)40)64-46(58)34-14-18-36(19-15-34)60-25-9-5-7-11-27-62-44(56)32(3)48(52,53)54/h12-23,28-30H,2-11,24-27H2,1H3.
What are the key properties of [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate?
[9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate has a molecular weight of 896.87 g/mol, XLogP of 11.46, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-[4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-[2-(trifluoromethyl)prop-2-enoyloxy]hexoxy]benzoate is sourced from PubChem (CID 59768846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).