[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C20H21NO6 — CID 2626972

About [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2626972) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
• PubChem CID: 2626972
• Molecular Formula: C20H21NO6
• Molecular Weight: 371.39 g/mol
• Exact Mass: 371.14
• IUPAC Name: [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
• SMILES: COc1ccc(-n2c(C)cc(C(=O)COC(=O)C3=COCCO3)c2C)cc1
• InChI: InChI=1S/C20H21NO6/c1-13-10-17(14(2)21(13)15-4-6-16(24-3)7-5-15)18(22)11-27-20(23)19-12-25-8-9-26-19/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: IFUVHZQOBJUOPI-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 75.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.39
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?

The IUPAC name of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2626972) is [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

What is the SMILES notation for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?

The canonical SMILES for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is COc1ccc(-n2c(C)cc(C(=O)COC(=O)C3=COCCO3)c2C)cc1.

What is the InChIKey of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?

The InChIKey is IFUVHZQOBJUOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-13-10-17(14(2)21(13)15-4-6-16(24-3)7-5-15)18(22)11-27-20(23)19-12-25-8-9-26-19/h4-7,10,12H,8-9,11H2,1-3H3.

What are the key properties of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?

[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2626972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).