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

C22H22ClFN2O4 — CID 44663725

IUPAC(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
SMILESO=C1/C(=C/c2c(F)cccc2Cl)Oc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1
InChIInChI=1S/C22H22ClFN2O4/c23-17-2-1-3-18(24)15(17)12-20-21(29)14-4-5-19(28)16(22(14)30-20)13-26-8-6-25(7-9-26)10-11-27/h1-5,12,27-28H,6-11,13H2/b20-12-
InChIKeyGVICHRXTAGDOOG-NDENLUEZSA-N
MW432.88 g/mol
LogP0.86
Rot. Bonds5

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

(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate (PubChem CID 44663725) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is (2Z)-2-[(2-chloro-6-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-chloro-6-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
PubChem CID44663725
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Name(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
SMILESO=C1/C(=C/c2c(F)cccc2Cl)Oc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1
InChIInChI=1S/C22H22ClFN2O4/c23-17-2-1-3-18(24)15(17)12-20-21(29)14-4-5-19(28)16(22(14)30-20)13-26-8-6-25(7-9-26)10-11-27/h1-5,12,27-28H,6-11,13H2/b20-12-
InChIKeyGVICHRXTAGDOOG-NDENLUEZSA-N
XLogP0.86
TPSA77.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2Z)-2-(4-tert-butylbenzylidene)-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1-benzofuran-3(2H)-one
CID 1828849
(Z)-6-hydroxy-7-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-2-((E)-3-phenylallylidene)benzofuran-3(2H)-one
CID 1967565
(Z)-6-hydroxy-7-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-2-(4-methylbenzylidene)benzofuran-3(2H)-one
CID 7198052
(Z)-2-(4-fluorobenzylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)benzofuran-3(2H)-one
CID 7197797
(Z)-2-(4-ethylbenzylidene)-6-hydroxy-7-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)benzofuran-3(2H)-one
CID 1836181
(Z)-6-hydroxy-7-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-2-((E)-3-(2-methoxyphenyl)allylidene)benzofuran-3(2H)-one
CID 1953490
(Z)-7-((4-ethylpiperazin-1-yl)methyl)-6-hydroxy-2-((E)-3-(2-methoxyphenyl)allylidene)benzofuran-3(2H)-one
CID 2029146
(Z)-2-benzylidene-6-hydroxy-7-(morpholinomethyl)benzofuran-3(2H)-one
CID 7197972
(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 155564827
2-[(3-Fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4887849
6-Hydroxy-7-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-benzofuranone
CID 4894166
2-[(2-Chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one
CID 4969799

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chloro-6-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-chloro-6-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate (CID 44663725) is (2Z)-2-[(2-chloro-6-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-chloro-6-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-chloro-6-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate is O=C1/C(=C/c2c(F)cccc2Cl)Oc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1.
What is the InChIKey of (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate?
The InChIKey is GVICHRXTAGDOOG-NDENLUEZSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c23-17-2-1-3-18(24)15(17)12-20-21(29)14-4-5-19(28)16(22(14)30-20)13-26-8-6-25(7-9-26)10-11-27/h1-5,12,27-28H,6-11,13H2/b20-12-.
What are the key properties of (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate?
(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate has a molecular weight of 432.88 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 44663725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).