4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one

C19H22N2O3 — CID 118938008

IUPAC4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one
SMILES[2H]c1ccc(-c2nn(C3CCCCO3)c(=O)c([2H])c2C(=C)OCC)c([2H])c1[2H]
InChIInChI=1S/C19H22N2O3/c1-3-23-14(2)16-13-17(22)21(18-11-7-8-12-24-18)20-19(16)15-9-5-4-6-10-15/h4-6,9-10,13,18H,2-3,7-8,11-12H2,1H3/i4D,5D,9D,13D
InChIKeyAULUTKLCLVLKEE-PCQNZGQJSA-N
MW330.42 g/mol
LogP3.62
Rot. Bonds5

About 4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one

4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one (PubChem CID 118938008) has the molecular formula C19H22N2O3 and a molecular weight of 330.42 g/mol. Its IUPAC name is 4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one
PubChem CID118938008
Molecular FormulaC19H22N2O3
Molecular Weight330.42 g/mol
Exact Mass330.19
IUPAC Name4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one
SMILES[2H]c1ccc(-c2nn(C3CCCCO3)c(=O)c([2H])c2C(=C)OCC)c([2H])c1[2H]
InChIInChI=1S/C19H22N2O3/c1-3-23-14(2)16-13-17(22)21(18-11-7-8-12-24-18)20-19(16)15-9-5-4-6-10-15/h4-6,9-10,13,18H,2-3,7-8,11-12H2,1H3/i4D,5D,9D,13D
InChIKeyAULUTKLCLVLKEE-PCQNZGQJSA-N
XLogP3.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5-(4-Fluoro-benzyloxy)-2-(tetrahydro-pyran-2-yl)-2H-pyridazin-3-one
CID 67007419
6-(4-Fluorophenyl)-2-[(oxan-3-yl)methyl]-2,3-dihydropyridazin-3-one
CID 155976836
5-(Benzyloxy)-2-(2-tetrahydropyranyl)pyridazin-3(2H)-one
CID 67007395
5-(4-Methylphenyl)-2-(oxan-2-yl)pyridazin-3-one
CID 70823086
4-Deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one
CID 118937994
5-(1-Ethoxyethenyl)-2-methyl-6-phenylpyridazin-3-one
CID 118938012
5-Bromo-2-(oxan-2-yl)-6-phenyl-2,3-dihydropyridazin-3-one
CID 118938022
5-(1-Ethoxyethenyl)-2-(oxan-2-yl)-6-phenyl-2,3-dihydropyridazin-3-one
CID 118938030
2-Benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one
CID 118938037
5-(1-Ethoxyethenyl)-6-phenyl-2-propan-2-ylpyridazin-3-one
CID 118938049
4-Deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one
CID 118938063
2-Benzyl-5-(1-ethoxyethenyl)-6-phenyl-2,3-dihydropyridazin-3-one
CID 118938083

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one?
The IUPAC name of 4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one (CID 118938008) is 4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one.
What is the SMILES notation for 4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one?
The canonical SMILES for 4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one is [2H]c1ccc(-c2nn(C3CCCCO3)c(=O)c([2H])c2C(=C)OCC)c([2H])c1[2H].
What is the InChIKey of 4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one?
The InChIKey is AULUTKLCLVLKEE-PCQNZGQJSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-23-14(2)16-13-17(22)21(18-11-7-8-12-24-18)20-19(16)15-9-5-4-6-10-15/h4-6,9-10,13,18H,2-3,7-8,11-12H2,1H3/i4D,5D,9D,13D.
What are the key properties of 4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one?
4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one has a molecular weight of 330.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one is sourced from PubChem (CID 118938008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).