About 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one
4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one (PubChem CID 69398162) has the molecular formula C36H33FN2O5
and a molecular weight of 592.67 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one.
Molecular Properties
| Compound Name | 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one |
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| PubChem CID | 69398162 |
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| Molecular Formula | C36H33FN2O5 |
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| Molecular Weight | 592.67 g/mol |
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| Exact Mass | 592.24 |
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| IUPAC Name | 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one |
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| SMILES | COc1cc(Cn2nc(C)c(-c3ccccc3OCc3ccccc3)c(C=Cc3cccc(F)c3)c2=O)cc(OC)c1OC |
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| InChI | InChI=1S/C36H33FN2O5/c1-24-34(29-15-8-9-16-31(29)44-23-26-11-6-5-7-12-26)30(18-17-25-13-10-14-28(37)19-25)36(40)39(38-24)22-27-20-32(41-2)35(43-4)33(21-27)42-3/h5-21H,22-23H2,1-4H3 |
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| InChIKey | AEHPNFVAKBYIMN-UHFFFAOYSA-N |
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| XLogP | 7.18 |
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| TPSA | 71.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.67 |
| LogP ≤ 5 | 7.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one?
The IUPAC name of 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one (CID 69398162) is 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one is COc1cc(Cn2nc(C)c(-c3ccccc3OCc3ccccc3)c(C=Cc3cccc(F)c3)c2=O)cc(OC)c1OC.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one?
The InChIKey is AEHPNFVAKBYIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN2O5/c1-24-34(29-15-8-9-16-31(29)44-23-26-11-6-5-7-12-26)30(18-17-25-13-10-14-28(37)19-25)36(40)39(38-24)22-27-20-32(41-2)35(43-4)33(21-27)42-3/h5-21H,22-23H2,1-4H3.
What are the key properties of 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one?
4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one has a molecular weight of 592.67 g/mol, XLogP of 7.18, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 69398162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).