[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C26H21NO7 — CID 4783374

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 4783374) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
• PubChem CID: 4783374
• Molecular Formula: C26H21NO7
• Molecular Weight: 459.45 g/mol
• Exact Mass: 459.13
• IUPAC Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
• SMILES: O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H21NO7/c28-24(27-13-17-10-11-22-23(12-17)33-16-32-22)15-31-26(29)25-20(14-30-18-6-2-1-3-7-18)19-8-4-5-9-21(19)34-25/h1-12H,13-16H2,(H,27,28)
• InChIKey: FEIUSXJVWKRMQH-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?

The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 4783374) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)NCc1ccc2c(c1)OCO2.

What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?

The InChIKey is FEIUSXJVWKRMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7/c28-24(27-13-17-10-11-22-23(12-17)33-16-32-22)15-31-26(29)25-20(14-30-18-6-2-1-3-7-18)19-8-4-5-9-21(19)34-25/h1-12H,13-16H2,(H,27,28).

What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 459.45 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4783374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).