About ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one
ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one (PubChem CID 143463052) has the molecular formula C31H36F3N3O5
and a molecular weight of 587.64 g/mol. Its IUPAC name is ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one.
Molecular Properties
| Compound Name | ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one |
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| PubChem CID | 143463052 |
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| Molecular Formula | C31H36F3N3O5 |
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| Molecular Weight | 587.64 g/mol |
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| Exact Mass | 587.26 |
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| IUPAC Name | ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one |
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| SMILES | C=O.CC.COC.Cc1ccc(N2CCOCC2)cc1-n1nc(-c2cccc(OC(F)(F)F)c2)c2ccccc2c1=O |
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| InChI | InChI=1S/C26H22F3N3O3.C2H6O.C2H6.CH2O/c1-17-9-10-19(31-11-13-34-14-12-31)16-23(17)32-25(33)22-8-3-2-7-21(22)24(30-32)18-5-4-6-20(15-18)35-26(27,28)29;1-3-2;2*1-2/h2-10,15-16H,11-14H2,1H3;1-2H3;1-2H3;1H2 |
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| InChIKey | PQUHPTJMTVJNBW-UHFFFAOYSA-N |
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| XLogP | 6.20 |
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| TPSA | 82.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.64 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one?
The IUPAC name of ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one (CID 143463052) is ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one?
The canonical SMILES for ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one is C=O.CC.COC.Cc1ccc(N2CCOCC2)cc1-n1nc(-c2cccc(OC(F)(F)F)c2)c2ccccc2c1=O.
What is the InChIKey of ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one?
The InChIKey is PQUHPTJMTVJNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3.C2H6O.C2H6.CH2O/c1-17-9-10-19(31-11-13-34-14-12-31)16-23(17)32-25(33)22-8-3-2-7-21(22)24(30-32)18-5-4-6-20(15-18)35-26(27,28)29;1-3-2;2*1-2/h2-10,15-16H,11-14H2,1H3;1-2H3;1-2H3;1H2.
What are the key properties of ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one?
ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one has a molecular weight of 587.64 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;methoxymethane;2-(2-methyl-5-morpholin-4-ylphenyl)-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 143463052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).