(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one

C20H19FNO4+ — CID 7197940

IUPAC(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccccc2F)Oc2c1ccc(O)c2C[NH+]1CCOCC1
InChIInChI=1S/C20H18FNO4/c21-16-4-2-1-3-13(16)11-18-19(24)14-5-6-17(23)15(20(14)26-18)12-22-7-9-25-10-8-22/h1-6,11,23H,7-10,12H2/p+1/b18-11-
InChIKeyCLEDBYBGMDKNGH-WQRHYEAKSA-O
MW356.37 g/mol
LogP1.56
Rot. Bonds3

About (2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one

(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one (PubChem CID 7197940) has the molecular formula C20H19FNO4+ and a molecular weight of 356.37 g/mol. Its IUPAC name is (2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
PubChem CID7197940
Molecular FormulaC20H19FNO4+
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccccc2F)Oc2c1ccc(O)c2C[NH+]1CCOCC1
InChIInChI=1S/C20H18FNO4/c21-16-4-2-1-3-13(16)11-18-19(24)14-5-6-17(23)15(20(14)26-18)12-22-7-9-25-10-8-22/h1-6,11,23H,7-10,12H2/p+1/b18-11-
InChIKeyCLEDBYBGMDKNGH-WQRHYEAKSA-O
XLogP1.56
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 2028356
2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 7005603
(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 2034534
(2Z)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-one
CID 7243270
2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198118
(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
CID 44667326
(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
CID 51043045
6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7197868
(2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 2038661
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7198005
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one (CID 7197940) is (2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one is O=C1/C(=C/c2ccccc2F)Oc2c1ccc(O)c2C[NH+]1CCOCC1.
What is the InChIKey of (2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one?
The InChIKey is CLEDBYBGMDKNGH-WQRHYEAKSA-O. The full InChI is InChI=1S/C20H18FNO4/c21-16-4-2-1-3-13(16)11-18-19(24)14-5-6-17(23)15(20(14)26-18)12-22-7-9-25-10-8-22/h1-6,11,23H,7-10,12H2/p+1/b18-11-.
What are the key properties of (2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one?
(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one has a molecular weight of 356.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 7197940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).