[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate

C19H17BrClNO5 — CID 16595939

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 16595939) has the molecular formula C19H17BrClNO5 and a molecular weight of 454.70 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

• Compound Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
• PubChem CID: 16595939
• Molecular Formula: C19H17BrClNO5
• Molecular Weight: 454.70 g/mol
• Exact Mass: 453.00
• IUPAC Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
• SMILES: O=C(COC(=O)c1cc(Br)ccc1Cl)NCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H17BrClNO5/c20-13-2-3-15(21)14(10-13)19(24)27-11-18(23)22-6-5-12-1-4-16-17(9-12)26-8-7-25-16/h1-4,9-10H,5-8,11H2,(H,22,23)
• InChIKey: CEELNUXXOQIHNV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?

The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 16595939) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate.

What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?

The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate is O=C(COC(=O)c1cc(Br)ccc1Cl)NCCc1ccc2c(c1)OCCO2.

What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?

The InChIKey is CEELNUXXOQIHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClNO5/c20-13-2-3-15(21)14(10-13)19(24)27-11-18(23)22-6-5-12-1-4-16-17(9-12)26-8-7-25-16/h1-4,9-10H,5-8,11H2,(H,22,23).

What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 454.70 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 16595939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).