[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C21H20FNO5 — CID 9230923

About [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 9230923) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
• PubChem CID: 9230923
• Molecular Formula: C21H20FNO5
• Molecular Weight: 385.39 g/mol
• Exact Mass: 385.13
• IUPAC Name: [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
• SMILES: CN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)/C=C/c1cccc(F)c1
• InChI: InChI=1S/C21H20FNO5/c1-23(13-16-5-7-18-19(12-16)27-10-9-26-18)20(24)14-28-21(25)8-6-15-3-2-4-17(22)11-15/h2-8,11-12H,9-10,13-14H2,1H3/b8-6+
• InChIKey: AGCCGNZTOJPHRW-SOFGYWHQSA-N
• XLogP: 2.81
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.39
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?

The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 9230923) is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?

The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is CN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)/C=C/c1cccc(F)c1.

What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?

The InChIKey is AGCCGNZTOJPHRW-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-23(13-16-5-7-18-19(12-16)27-10-9-26-18)20(24)14-28-21(25)8-6-15-3-2-4-17(22)11-15/h2-8,11-12H,9-10,13-14H2,1H3/b8-6+.

What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 385.39 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9230923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).