About [7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate
[7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate (PubChem CID 146390654) has the molecular formula C37H51F2NO3
and a molecular weight of 595.82 g/mol. Its IUPAC name is [7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate |
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| PubChem CID | 146390654 |
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| Molecular Formula | C37H51F2NO3 |
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| Molecular Weight | 595.82 g/mol |
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| Exact Mass | 595.38 |
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| IUPAC Name | [7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(CCCCC)c2c1 |
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| InChI | InChI=1S/C37H51F2NO3/c1-6-9-11-15-29-16-19-33(30(8-3)25-29)35-26-31-17-18-32(27-34(31)40(35)22-12-10-7-2)42-23-13-20-37(38,39)21-14-24-43-36(41)28(4)5/h16-19,25-27H,4,6-15,20-24H2,1-3,5H3 |
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| InChIKey | QQBJYHINHJSJSO-UHFFFAOYSA-N |
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| XLogP | 10.49 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.82 |
| LogP ≤ 5 | 10.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The IUPAC name of [7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate (CID 146390654) is [7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(CCCCC)c2c1.
What is the InChIKey of [7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The InChIKey is QQBJYHINHJSJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F2NO3/c1-6-9-11-15-29-16-19-33(30(8-3)25-29)35-26-31-17-18-32(27-34(31)40(35)22-12-10-7-2)42-23-13-20-37(38,39)21-14-24-43-36(41)28(4)5/h16-19,25-27H,4,6-15,20-24H2,1-3,5H3.
What are the key properties of [7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate?
[7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate has a molecular weight of 595.82 g/mol, XLogP of 10.49, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).