About [6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone
[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone (PubChem CID 10163971) has the molecular formula C27H36N2O7
and a molecular weight of 500.59 g/mol. Its IUPAC name is [6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone.
Molecular Properties
| Compound Name | [6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone |
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| PubChem CID | 10163971 |
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| Molecular Formula | C27H36N2O7 |
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| Molecular Weight | 500.59 g/mol |
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| Exact Mass | 500.25 |
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| IUPAC Name | [6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone |
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| SMILES | CCOc1cc(C2=NN(C(=O)c3ccc(OCCOCCOCCOC)cc3)CCC2)ccc1OC |
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| InChI | InChI=1S/C27H36N2O7/c1-4-35-26-20-22(9-12-25(26)32-3)24-6-5-13-29(28-24)27(30)21-7-10-23(11-8-21)36-19-18-34-17-16-33-15-14-31-2/h7-12,20H,4-6,13-19H2,1-3H3 |
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| InChIKey | HLEAXLFMEPKCAG-UHFFFAOYSA-N |
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| XLogP | 3.79 |
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| TPSA | 88.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.59 |
| LogP ≤ 5 | 3.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone?
The IUPAC name of [6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone (CID 10163971) is [6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone.
What is the SMILES notation for [6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone?
The canonical SMILES for [6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone is CCOc1cc(C2=NN(C(=O)c3ccc(OCCOCCOCCOC)cc3)CCC2)ccc1OC.
What is the InChIKey of [6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone?
The InChIKey is HLEAXLFMEPKCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O7/c1-4-35-26-20-22(9-12-25(26)32-3)24-6-5-13-29(28-24)27(30)21-7-10-23(11-8-21)36-19-18-34-17-16-33-15-14-31-2/h7-12,20H,4-6,13-19H2,1-3H3.
What are the key properties of [6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone?
[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone has a molecular weight of 500.59 g/mol, XLogP of 3.79, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone is sourced from PubChem (CID 10163971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).