About ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate
ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate (PubChem CID 67992479) has the molecular formula C29H27F3N2O4
and a molecular weight of 524.54 g/mol. Its IUPAC name is ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate |
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| PubChem CID | 67992479 |
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| Molecular Formula | C29H27F3N2O4 |
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| Molecular Weight | 524.54 g/mol |
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| Exact Mass | 524.19 |
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| IUPAC Name | ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate |
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| SMILES | CCOC(=O)CN1CCCc2cc(OCc3cccc4c3CN(c3ccc(C(F)(F)F)cc3)C4=O)ccc21 |
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| InChI | InChI=1S/C29H27F3N2O4/c1-2-37-27(35)17-33-14-4-6-19-15-23(12-13-26(19)33)38-18-20-5-3-7-24-25(20)16-34(28(24)36)22-10-8-21(9-11-22)29(30,31)32/h3,5,7-13,15H,2,4,6,14,16-18H2,1H3 |
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| InChIKey | NEDJANZPWGVFBE-UHFFFAOYSA-N |
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| XLogP | 5.76 |
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| TPSA | 59.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.54 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate (CID 67992479) is ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate is CCOC(=O)CN1CCCc2cc(OCc3cccc4c3CN(c3ccc(C(F)(F)F)cc3)C4=O)ccc21.
What is the InChIKey of ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate?
The InChIKey is NEDJANZPWGVFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4/c1-2-37-27(35)17-33-14-4-6-19-15-23(12-13-26(19)33)38-18-20-5-3-7-24-25(20)16-34(28(24)36)22-10-8-21(9-11-22)29(30,31)32/h3,5,7-13,15H,2,4,6,14,16-18H2,1H3.
What are the key properties of ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate?
ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate has a molecular weight of 524.54 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate is sourced from PubChem (CID 67992479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).