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

C22H23FN2O4 — CID 51043045

IUPAC(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
SMILESO=C1/C(=C/c2ccccc2F)Oc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1
InChIInChI=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-
InChIKeyVPTGWQJVNJKZPY-MOSHPQCFSA-N
MW398.43 g/mol
LogP0.21
Rot. Bonds5

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 CID51043045
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
SMILESO=C1/C(=C/c2ccccc2F)Oc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1
InChIInChI=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-
InChIKeyVPTGWQJVNJKZPY-MOSHPQCFSA-N
XLogP0.21
TPSA77.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).