benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate

C21H20N2O5 — CID 7671802

IUPACbenzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate
SMILESCOc1ccc(OC)c(-c2ccc(=O)n(CC(=O)OCc3ccccc3)n2)c1
InChIInChI=1S/C21H20N2O5/c1-26-16-8-10-19(27-2)17(12-16)18-9-11-20(24)23(22-18)13-21(25)28-14-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyQPIRRRLNTQRYFL-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.67
Rot. Bonds7

About benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate

benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate (PubChem CID 7671802) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate
PubChem CID7671802
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namebenzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate
SMILESCOc1ccc(OC)c(-c2ccc(=O)n(CC(=O)OCc3ccccc3)n2)c1
InChIInChI=1S/C21H20N2O5/c1-26-16-8-10-19(27-2)17(12-16)18-9-11-20(24)23(22-18)13-21(25)28-14-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyQPIRRRLNTQRYFL-UHFFFAOYSA-N
XLogP2.67
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate
CID 7666486
N,N-dibenzyl-2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121052217
2-benzyl-6-(2,5-dimethoxyphenyl)pyridazin-3-one
CID 7671786
6-(2,5-dimethoxyphenyl)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 121052184
6-(2,5-dimethoxyphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)pyridazin-3-one
CID 7671840
2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-phenylethyl)acetamide
CID 7666583
benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate
CID 7663454
2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7671843
6-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 7671838
2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7671868
N-(3-methoxyphenyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662660
N-benzyl-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 51043150

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate (CID 7671802) is benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate is COc1ccc(OC)c(-c2ccc(=O)n(CC(=O)OCc3ccccc3)n2)c1.
What is the InChIKey of benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is QPIRRRLNTQRYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-26-16-8-10-19(27-2)17(12-16)18-9-11-20(24)23(22-18)13-21(25)28-14-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3.
What are the key properties of benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate?
benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 380.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 7671802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).