[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

C22H20N4O8 — CID 16603119

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate (PubChem CID 16603119) has the molecular formula C22H20N4O8 and a molecular weight of 468.42 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
• PubChem CID: 16603119
• Molecular Formula: C22H20N4O8
• Molecular Weight: 468.42 g/mol
• Exact Mass: 468.13
• IUPAC Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
• SMILES: Cc1nc(COc2ccc(C(=O)OCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)cc2)no1
• InChI: InChI=1S/C22H20N4O8/c1-13-23-19(26-34-13)11-32-16-5-2-14(3-6-16)21(28)33-12-20(27)25-22(29)24-15-4-7-17-18(10-15)31-9-8-30-17/h2-7,10H,8-9,11-12H2,1H3,(H2,24,25,27,29)
• InChIKey: DCHXCBBXYGLUBY-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 151.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.42
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?

The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate (CID 16603119) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate.

What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?

The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate is Cc1nc(COc2ccc(C(=O)OCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)cc2)no1.

What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?

The InChIKey is DCHXCBBXYGLUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O8/c1-13-23-19(26-34-13)11-32-16-5-2-14(3-6-16)21(28)33-12-20(27)25-22(29)24-15-4-7-17-18(10-15)31-9-8-30-17/h2-7,10H,8-9,11-12H2,1H3,(H2,24,25,27,29).

What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate has a molecular weight of 468.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate is sourced from PubChem (CID 16603119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).