(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

C22H26N4O3 — CID 9243084

About (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 9243084) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
• PubChem CID: 9243084
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
• SMILES: CCOc1cc2c(cc1/C=C/C(=O)N1CCN(c3ncccn3)CC1)O[C@@H](C)C2
• InChI: InChI=1S/C22H26N4O3/c1-3-28-19-15-18-13-16(2)29-20(18)14-17(19)5-6-21(27)25-9-11-26(12-10-25)22-23-7-4-8-24-22/h4-8,14-16H,3,9-13H2,1-2H3/b6-5+/t16-/m0/s1
• InChIKey: GRNRPIXWPAOTMJ-JFDDCEBESA-N
• XLogP: 2.56
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 9243084) is (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is CCOc1cc2c(cc1/C=C/C(=O)N1CCN(c3ncccn3)CC1)O[C@@H](C)C2.

What is the InChIKey of (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?

The InChIKey is GRNRPIXWPAOTMJ-JFDDCEBESA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-28-19-15-18-13-16(2)29-20(18)14-17(19)5-6-21(27)25-9-11-26(12-10-25)22-23-7-4-8-24-22/h4-8,14-16H,3,9-13H2,1-2H3/b6-5+/t16-/m0/s1.

What are the key properties of (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?

(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 394.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 9243084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).