About 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol
4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol (PubChem CID 172923132) has the molecular formula C50H58F6N2O4
and a molecular weight of 869.04 g/mol. Its IUPAC name is 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol.
Molecular Properties
| Compound Name | 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol |
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| PubChem CID | 172923132 |
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| Molecular Formula | C50H58F6N2O4 |
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| Molecular Weight | 869.04 g/mol |
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| Exact Mass | 868.46 |
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| IUPAC Name | 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol |
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| SMILES | [2H]C([2H])(O/N=C(\C)c1ccc(C=O)c(CC)c1)c1ccc(C2CCCCC2)c(C(F)(F)F)c1.[2H]C([2H])(O/N=C(\C)c1ccc(CO)c(CC)c1)c1ccc(C2CCCCC2)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C25H30F3NO2.C25H28F3NO2/c2*1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28/h9-14,20,30H,3-8,15-16H2,1-2H3;9-15,20H,3-8,16H2,1-2H3/b2*29-17+/i2*16D2 |
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| InChIKey | VQMLOCBXPUBEFK-QDGWHTCNSA-N |
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| XLogP | 13.82 |
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| TPSA | 80.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 869.04 |
| LogP ≤ 5 | 13.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol?
The IUPAC name of 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol (CID 172923132) is 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol.
What is the SMILES notation for 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol?
The canonical SMILES for 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol is [2H]C([2H])(O/N=C(\C)c1ccc(C=O)c(CC)c1)c1ccc(C2CCCCC2)c(C(F)(F)F)c1.[2H]C([2H])(O/N=C(\C)c1ccc(CO)c(CC)c1)c1ccc(C2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol?
The InChIKey is VQMLOCBXPUBEFK-QDGWHTCNSA-N. The full InChI is InChI=1S/C25H30F3NO2.C25H28F3NO2/c2*1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28/h9-14,20,30H,3-8,15-16H2,1-2H3;9-15,20H,3-8,16H2,1-2H3/b2*29-17+/i2*16D2.
What are the key properties of 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol?
4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol has a molecular weight of 869.04 g/mol, XLogP of 13.82, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol is sourced from PubChem (CID 172923132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).