(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate

C21H20FNO4 — CID 44667326

IUPAC(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
SMILESCc1cc([O-])c(C[NH+]2CCOCC2)c2c1C(=O)/C(=C/c1ccccc1F)O2
InChIInChI=1S/C21H20FNO4/c1-13-10-17(24)15(12-23-6-8-26-9-7-23)21-19(13)20(25)18(27-21)11-14-4-2-3-5-16(14)22/h2-5,10-11,24H,6-9,12H2,1H3/b18-11-
InChIKeyTXPZHTUHMFLTBH-WQRHYEAKSA-N
MW369.39 g/mol
LogP1.24
Rot. Bonds3

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

(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate (PubChem CID 44667326) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
PubChem CID44667326
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
SMILESCc1cc([O-])c(C[NH+]2CCOCC2)c2c1C(=O)/C(=C/c1ccccc1F)O2
InChIInChI=1S/C21H20FNO4/c1-13-10-17(24)15(12-23-6-8-26-9-7-23)21-19(13)20(25)18(27-21)11-14-4-2-3-5-16(14)22/h2-5,10-11,24H,6-9,12H2,1H3/b18-11-
InChIKeyTXPZHTUHMFLTBH-WQRHYEAKSA-N
XLogP1.24
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate?
The IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate (CID 44667326) is (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate is Cc1cc([O-])c(C[NH+]2CCOCC2)c2c1C(=O)/C(=C/c1ccccc1F)O2.
What is the InChIKey of (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate?
The InChIKey is TXPZHTUHMFLTBH-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-13-10-17(24)15(12-23-6-8-26-9-7-23)21-19(13)20(25)18(27-21)11-14-4-2-3-5-16(14)22/h2-5,10-11,24H,6-9,12H2,1H3/b18-11-.
What are the key properties of (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate?
(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate has a molecular weight of 369.39 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 44667326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).