[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

C21H22BrNO5 — CID 29349984

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (PubChem CID 29349984) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

Molecular Properties

• Compound Name: [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
• PubChem CID: 29349984
• Molecular Formula: C21H22BrNO5
• Molecular Weight: 448.31 g/mol
• Exact Mass: 447.07
• IUPAC Name: [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
• SMILES: Cc1cc(Br)ccc1NC(=O)COC(=O)COc1cccc2c1OC(C)(C)C2
• InChI: InChI=1S/C21H22BrNO5/c1-13-9-15(22)7-8-16(13)23-18(24)11-27-19(25)12-26-17-6-4-5-14-10-21(2,3)28-20(14)17/h4-9H,10-12H2,1-3H3,(H,23,24)
• InChIKey: DUGQVDODGCCIQL-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.31
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (CID 29349984) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is Cc1cc(Br)ccc1NC(=O)COC(=O)COc1cccc2c1OC(C)(C)C2.

What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

The InChIKey is DUGQVDODGCCIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO5/c1-13-9-15(22)7-8-16(13)23-18(24)11-27-19(25)12-26-17-6-4-5-14-10-21(2,3)28-20(14)17/h4-9H,10-12H2,1-3H3,(H,23,24).

What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate has a molecular weight of 448.31 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is sourced from PubChem (CID 29349984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).