About [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
[4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (PubChem CID 58141863) has the molecular formula C47H45F3O10
and a molecular weight of 826.86 g/mol. Its IUPAC name is [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.
Molecular Properties
| Compound Name | [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate |
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| PubChem CID | 58141863 |
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| Molecular Formula | C47H45F3O10 |
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| Molecular Weight | 826.86 g/mol |
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| Exact Mass | 826.30 |
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| IUPAC Name | [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate |
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| SMILES | C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(C(F)(F)F)c3)ccc2c1 |
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| InChI | InChI=1S/C47H45F3O10/c1-3-43(51)57-25-11-7-5-9-23-55-38-19-17-32-27-36(15-13-34(32)29-38)45(53)59-40-21-22-42(41(31-40)47(48,49)50)60-46(54)37-16-14-35-30-39(20-18-33(35)28-37)56-24-10-6-8-12-26-58-44(52)4-2/h3-4,13-22,27-31H,1-2,5-12,23-26H2 |
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| InChIKey | NMYDYWWORKESTR-UHFFFAOYSA-N |
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| XLogP | 10.79 |
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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 | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 826.86 |
| LogP ≤ 5 | 10.79 |
| 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-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The IUPAC name of [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (CID 58141863) is [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.
What is the SMILES notation for [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The canonical SMILES for [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(C(F)(F)F)c3)ccc2c1.
What is the InChIKey of [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The InChIKey is NMYDYWWORKESTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45F3O10/c1-3-43(51)57-25-11-7-5-9-23-55-38-19-17-32-27-36(15-13-34(32)29-38)45(53)59-40-21-22-42(41(31-40)47(48,49)50)60-46(54)37-16-14-35-30-39(20-18-33(35)28-37)56-24-10-6-8-12-26-58-44(52)4-2/h3-4,13-22,27-31H,1-2,5-12,23-26H2.
What are the key properties of [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
[4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate has a molecular weight of 826.86 g/mol, XLogP of 10.79, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-3-(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 58141863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).