(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate

C22H23FN2O4 — CID 51043045

About (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate

(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate (PubChem CID 51043045) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate.

Molecular Properties

• Compound Name: (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
• PubChem CID: 51043045
• Molecular Formula: C22H23FN2O4
• Molecular Weight: 398.43 g/mol
• Exact Mass: 398.16
• IUPAC Name: (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
• SMILES: O=C1/C(=C/c2ccccc2F)Oc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1
• InChI: InChI=1S/C22H23FN2O4/c23-18-4-2-1-3-15(18)13-20-21(28)16-5-6-19(27)17(22(16)29-20)14-25-9-7-24(8-10-25)11-12-26/h1-6,13,26-27H,7-12,14H2/b20-13-
• InChIKey: VPTGWQJVNJKZPY-MOSHPQCFSA-N
• XLogP: 0.21
• TPSA: 77.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.43
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	2
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 (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate?

The IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate (CID 51043045) is (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate.

What is the SMILES notation for (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate?

The canonical SMILES for (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate is O=C1/C(=C/c2ccccc2F)Oc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1.

What is the InChIKey of (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate?

The InChIKey is VPTGWQJVNJKZPY-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H23FN2O4/c23-18-4-2-1-3-15(18)13-20-21(28)16-5-6-19(27)17(22(16)29-20)14-25-9-7-24(8-10-25)11-12-26/h1-6,13,26-27H,7-12,14H2/b20-13-.

What are the key properties of (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate?

(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate has a molecular weight of 398.43 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 51043045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).