[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C21H18N4O7 — CID 55390199

About [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 55390199) has the molecular formula C21H18N4O7 and a molecular weight of 438.40 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

• Compound Name: [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
• PubChem CID: 55390199
• Molecular Formula: C21H18N4O7
• Molecular Weight: 438.40 g/mol
• Exact Mass: 438.12
• IUPAC Name: [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
• SMILES: COc1ccc(-c2noc(COC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)c(OC)c1
• InChI: InChI=1S/C21H18N4O7/c1-29-12-7-8-15(16(9-12)30-2)19-22-17(32-24-19)11-31-18(26)10-25-21(28)14-6-4-3-5-13(14)20(27)23-25/h3-9H,10-11H2,1-2H3,(H,23,27)
• InChIKey: WXOIROQLNPHONZ-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 138.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.40
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?

The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 55390199) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?

The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is COc1ccc(-c2noc(COC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)c(OC)c1.

What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?

The InChIKey is WXOIROQLNPHONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O7/c1-29-12-7-8-15(16(9-12)30-2)19-22-17(32-24-19)11-31-18(26)10-25-21(28)14-6-4-3-5-13(14)20(27)23-25/h3-9H,10-11H2,1-2H3,(H,23,27).

What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 438.40 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 55390199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).