About [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
[4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (PubChem CID 58776451) has the molecular formula C48H44F6O10
and a molecular weight of 894.86 g/mol. Its IUPAC name is [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.
Molecular Properties
| Compound Name | [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate |
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| PubChem CID | 58776451 |
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| Molecular Formula | C48H44F6O10 |
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| Molecular Weight | 894.86 g/mol |
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| Exact Mass | 894.28 |
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| IUPAC Name | [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-2,3-bis(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)c3C(F)(F)F)ccc2c1 |
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| InChI | InChI=1S/C48H44F6O10/c1-3-41(55)61-25-11-7-5-9-23-59-37-19-17-31-27-35(15-13-33(31)29-37)45(57)63-39-21-22-40(44(48(52,53)54)43(39)47(49,50)51)64-46(58)36-16-14-34-30-38(20-18-32(34)28-36)60-24-10-6-8-12-26-62-42(56)4-2/h3-4,13-22,27-30H,1-2,5-12,23-26H2 |
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| InChIKey | DDWSHPIJBLCKSI-UHFFFAOYSA-N |
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| XLogP | 11.81 |
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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 | 894.86 |
| LogP ≤ 5 | 11.81 |
| 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-2,3-bis(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-2,3-bis(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The IUPAC name of [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (CID 58776451) is [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-2,3-bis(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-2,3-bis(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The canonical SMILES for [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-2,3-bis(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)c3C(F)(F)F)ccc2c1.
What is the InChIKey of [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The InChIKey is DDWSHPIJBLCKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44F6O10/c1-3-41(55)61-25-11-7-5-9-23-59-37-19-17-31-27-35(15-13-33(31)29-37)45(57)63-39-21-22-40(44(48(52,53)54)43(39)47(49,50)51)64-46(58)36-16-14-34-30-38(20-18-32(34)28-36)60-24-10-6-8-12-26-62-42(56)4-2/h3-4,13-22,27-30H,1-2,5-12,23-26H2.
What are the key properties of [4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
[4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate has a molecular weight of 894.86 g/mol, XLogP of 11.81, 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-2,3-bis(trifluoromethyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 58776451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).