methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate

C21H20N2O3 — CID 23608910

IUPACmethyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3cc(C)ccc3C)ccc2=O)cc1
InChIInChI=1S/C21H20N2O3/c1-14-4-5-15(2)18(12-14)19-10-11-20(24)23(22-19)13-16-6-8-17(9-7-16)21(25)26-3/h4-12H,13H2,1-3H3
InChIKeyNAFOUNIYLGZKRM-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.36
Rot. Bonds4

About methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate

methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate (PubChem CID 23608910) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate
PubChem CID23608910
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3cc(C)ccc3C)ccc2=O)cc1
InChIInChI=1S/C21H20N2O3/c1-14-4-5-15(2)18(12-14)19-10-11-20(24)23(22-19)13-16-6-8-17(9-7-16)21(25)26-3/h4-12H,13H2,1-3H3
InChIKeyNAFOUNIYLGZKRM-UHFFFAOYSA-N
XLogP3.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate (CID 23608910) is methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nc(-c3cc(C)ccc3C)ccc2=O)cc1.
What is the InChIKey of methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate?
The InChIKey is NAFOUNIYLGZKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-4-5-15(2)18(12-14)19-10-11-20(24)23(22-19)13-16-6-8-17(9-7-16)21(25)26-3/h4-12H,13H2,1-3H3.
What are the key properties of methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate?
methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate has a molecular weight of 348.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]methyl]benzoate is sourced from PubChem (CID 23608910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).