[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

C23H25NO6 — CID 42963649

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (PubChem CID 42963649) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

Molecular Properties

• Compound Name: [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
• PubChem CID: 42963649
• Molecular Formula: C23H25NO6
• Molecular Weight: 411.45 g/mol
• Exact Mass: 411.17
• IUPAC Name: [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
• SMILES: CC(=O)c1cccc(NC(=O)C(C)OC(=O)COc2cccc3c2OC(C)(C)C3)c1
• InChI: InChI=1S/C23H25NO6/c1-14(25)16-7-5-9-18(11-16)24-22(27)15(2)29-20(26)13-28-19-10-6-8-17-12-23(3,4)30-21(17)19/h5-11,15H,12-13H2,1-4H3,(H,24,27)
• InChIKey: HPPWMLICIWSJPJ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.45
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (CID 42963649) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)COc2cccc3c2OC(C)(C)C3)c1.

What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

The InChIKey is HPPWMLICIWSJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-14(25)16-7-5-9-18(11-16)24-22(27)15(2)29-20(26)13-28-19-10-6-8-17-12-23(3,4)30-21(17)19/h5-11,15H,12-13H2,1-4H3,(H,24,27).

What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate has a molecular weight of 411.45 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is sourced from PubChem (CID 42963649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).