About [4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate
[4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate (PubChem CID 146390655) has the molecular formula C34H42F5NO3
and a molecular weight of 607.70 g/mol. Its IUPAC name is [4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate |
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| PubChem CID | 146390655 |
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| Molecular Formula | C34H42F5NO3 |
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| Molecular Weight | 607.70 g/mol |
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| Exact Mass | 607.31 |
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| IUPAC Name | [4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(C(C)C)c2c1 |
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| InChI | InChI=1S/C34H42F5NO3/c1-6-7-8-11-25-12-15-28(29(20-25)34(37,38)39)31-21-26-13-14-27(22-30(26)40(31)24(4)5)42-18-9-16-33(35,36)17-10-19-43-32(41)23(2)3/h12-15,20-22,24H,2,6-11,16-19H2,1,3-5H3 |
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| InChIKey | HNDJSUZZTVAQRS-UHFFFAOYSA-N |
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| XLogP | 10.33 |
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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 | 16 |
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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 | 607.70 |
| LogP ≤ 5 | 10.33 |
| 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 [4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate?
The IUPAC name of [4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate (CID 146390655) is [4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(C(C)C)c2c1.
What is the InChIKey of [4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate?
The InChIKey is HNDJSUZZTVAQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F5NO3/c1-6-7-8-11-25-12-15-28(29(20-25)34(37,38)39)31-21-26-13-14-27(22-30(26)40(31)24(4)5)42-18-9-16-33(35,36)17-10-19-43-32(41)23(2)3/h12-15,20-22,24H,2,6-11,16-19H2,1,3-5H3.
What are the key properties of [4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate?
[4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate has a molecular weight of 607.70 g/mol, XLogP of 10.33, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-7-[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).