benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate

C21H20N2O5 — CID 7666486

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

About benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate

benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate (PubChem CID 7666486) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate
PubChem CID7666486
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namebenzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)OCc3ccccc3)n2)c(OC)c1
InChIInChI=1S/C21H20N2O5/c1-26-16-8-9-17(19(12-16)27-2)18-10-11-20(24)23(22-18)13-21(25)28-14-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyPJXYAUVOEHDBDB-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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate (CID 7666486) is benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate is COc1ccc(-c2ccc(=O)n(CC(=O)OCc3ccccc3)n2)c(OC)c1.
What is the InChIKey of benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is PJXYAUVOEHDBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-26-16-8-9-17(19(12-16)27-2)18-10-11-20(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-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate?
benzyl 2-[3-(2,4-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-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 7666486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).