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

C22H26N3O3+ — CID 8896551

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

(E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 8896551) has the molecular formula C22H26N3O3+ and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
• PubChem CID: 8896551
• Molecular Formula: C22H26N3O3+
• Molecular Weight: 380.47 g/mol
• Exact Mass: 380.20
• IUPAC Name: (E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
• SMILES: COc1cc2c(cc1/C=C/C(=O)N1CCN(c3cccc[nH+]3)CC1)O[C@@H](C)C2
• InChI: InChI=1S/C22H25N3O3/c1-16-13-18-15-19(27-2)17(14-20(18)28-16)6-7-22(26)25-11-9-24(10-12-25)21-5-3-4-8-23-21/h3-8,14-16H,9-13H2,1-2H3/p+1/b7-6+/t16-/m0/s1
• InChIKey: KNSKYTNGMNSPQA-MOEXGYKKSA-O
• XLogP: 2.19
• TPSA: 56.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.47
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 8896551) is (E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one is COc1cc2c(cc1/C=C/C(=O)N1CCN(c3cccc[nH+]3)CC1)O[C@@H](C)C2.

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

The InChIKey is KNSKYTNGMNSPQA-MOEXGYKKSA-O. The full InChI is InChI=1S/C22H25N3O3/c1-16-13-18-15-19(27-2)17(14-20(18)28-16)6-7-22(26)25-11-9-24(10-12-25)21-5-3-4-8-23-21/h3-8,14-16H,9-13H2,1-2H3/p+1/b7-6+/t16-/m0/s1.

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

(E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 380.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 8896551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).