4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one

C25H27N3O2 — CID 123895769

IUPAC4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one
SMILES[C-]#[N+]Cc1nn(C)c(=O)c(-c2c(CC)cc(C)cc2CC)c1OCc1ccccc1
InChIInChI=1S/C25H27N3O2/c1-6-19-13-17(3)14-20(7-2)22(19)23-24(30-16-18-11-9-8-10-12-18)21(15-26-4)27-28(5)25(23)29/h8-14H,6-7,15-16H2,1-3,5H3
InChIKeyLMKCHXINZZEQNF-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.88
Rot. Bonds7

About 4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one

4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one (PubChem CID 123895769) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one.

Molecular Properties

Compound Name4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one
PubChem CID123895769
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one
SMILES[C-]#[N+]Cc1nn(C)c(=O)c(-c2c(CC)cc(C)cc2CC)c1OCc1ccccc1
InChIInChI=1S/C25H27N3O2/c1-6-19-13-17(3)14-20(7-2)22(19)23-24(30-16-18-11-9-8-10-12-18)21(15-26-4)27-28(5)25(23)29/h8-14H,6-7,15-16H2,1-3,5H3
InChIKeyLMKCHXINZZEQNF-UHFFFAOYSA-N
XLogP4.88
TPSA48.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[(Dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one
CID 71730269
[2-Methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate
CID 752669
5-(n-Butoxy)-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-2,3-dihydro-3-pyridazinone
CID 56942713
[5-(2-Ethylphenyl)-1-methyl-6-oxopyridazin-4-yl] benzoate
CID 57505056
4-(2,6-Diethyl-4-methylphenyl)-2,6-dimethyl-5-phenoxy-2,3-dihydro-3-pyridazinone
CID 66695552
4-(2,6-diethyl-4-methylphenyl)-6-methoxymethoxymethyl-5-benzyloxy-2-methyl-3(2H)-pyridazinone
CID 68284297
4-(2,6-Diethyl-4-methylphenyl)-6-(dimethoxymethyl)-2-methyl-5-phenylmethoxypyridazin-3-one
CID 68284301
2-(2,6-Diethyl-4-methylphenyl)-2-(2-methyl-3-oxo-5-phenylmethoxypyridazin-4-yl)oxyacetamide
CID 68284323
4-(2,6-diethyl-4-methylphenyl)-6-carbamoylmethoxy-5-benzyloxy-2-methyl-3(2H)-pyridazinone
CID 68284326
2-[5-(2,6-Diethyl-4-methylphenyl)-1-methyl-6-oxo-4-phenylmethoxypyridazin-3-yl]-2-oxoacetic acid
CID 68284559
[5-(2,6-Diethyl-4-methylphenyl)-1-methyl-6-oxo-4-phenylmethoxypyridazin-3-yl] 2-hydroxyacetate
CID 68284560
2-[5-(2,6-diethyl-4-methylphenyl)-1-methyl-6-oxo-4-phenylmethoxypyridazin-3-yl]oxy-N,N-dimethylacetamide
CID 68284619

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one?
The IUPAC name of 4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one (CID 123895769) is 4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one.
What is the SMILES notation for 4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one?
The canonical SMILES for 4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one is [C-]#[N+]Cc1nn(C)c(=O)c(-c2c(CC)cc(C)cc2CC)c1OCc1ccccc1.
What is the InChIKey of 4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one?
The InChIKey is LMKCHXINZZEQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-6-19-13-17(3)14-20(7-2)22(19)23-24(30-16-18-11-9-8-10-12-18)21(15-26-4)27-28(5)25(23)29/h8-14H,6-7,15-16H2,1-3,5H3.
What are the key properties of 4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one?
4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one has a molecular weight of 401.51 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one is sourced from PubChem (CID 123895769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).