[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C25H20N2O6 — CID 86776500

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 86776500) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
• PubChem CID: 86776500
• Molecular Formula: C25H20N2O6
• Molecular Weight: 444.44 g/mol
• Exact Mass: 444.13
• IUPAC Name: [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
• SMILES: O=C(COC(=O)c1ccc2noc(-c3ccccc3)c2c1)NCC1COc2ccccc2O1
• InChI: InChI=1S/C25H20N2O6/c28-23(26-13-18-14-30-21-8-4-5-9-22(21)32-18)15-31-25(29)17-10-11-20-19(12-17)24(33-27-20)16-6-2-1-3-7-16/h1-12,18H,13-15H2,(H,26,28)
• InChIKey: MUTIVNUJJMJHIJ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.44
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?

The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 86776500) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?

The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is O=C(COC(=O)c1ccc2noc(-c3ccccc3)c2c1)NCC1COc2ccccc2O1.

What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?

The InChIKey is MUTIVNUJJMJHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c28-23(26-13-18-14-30-21-8-4-5-9-22(21)32-18)15-31-25(29)17-10-11-20-19(12-17)24(33-27-20)16-6-2-1-3-7-16/h1-12,18H,13-15H2,(H,26,28).

What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 444.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 86776500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).