(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate

C22H24FNO5 — CID 29006037

IUPAC(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate
SMILESCOCC[NH+](CCOC)Cc1c([O-])ccc2c1O/C(=C\c1cccc(F)c1)C2=O
InChIInChI=1S/C22H24FNO5/c1-27-10-8-24(9-11-28-2)14-18-19(25)7-6-17-21(26)20(29-22(17)18)13-15-4-3-5-16(23)12-15/h3-7,12-13,25H,8-11,14H2,1-2H3/b20-13-
InChIKeyXCZKSSXFVRDQCV-MOSHPQCFSA-N
MW401.43 g/mol
LogP1.19
Rot. Bonds9

About (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate

(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate (PubChem CID 29006037) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate
PubChem CID29006037
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate
SMILESCOCC[NH+](CCOC)Cc1c([O-])ccc2c1O/C(=C\c1cccc(F)c1)C2=O
InChIInChI=1S/C22H24FNO5/c1-27-10-8-24(9-11-28-2)14-18-19(25)7-6-17-21(26)20(29-22(17)18)13-15-4-3-5-16(23)12-15/h3-7,12-13,25H,8-11,14H2,1-2H3/b20-13-
InChIKeyXCZKSSXFVRDQCV-MOSHPQCFSA-N
XLogP1.19
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate
CID 29021391
7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 4891200
(2Z)-7-[(diethylazaniumyl)methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
CID 29094111
(2Z)-6-ethoxy-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2015838
(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 27351697
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[(dimethylazaniumyl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29094027
(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate
CID 28991149
(2Z)-7-[[benzyl(methyl)azaniumyl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
CID 29094099
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
diethyl-[[(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]azanium
CID 7243184
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 2018369
(2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one
CID 2016141

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate?
The IUPAC name of (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate (CID 29006037) is (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate is COCC[NH+](CCOC)Cc1c([O-])ccc2c1O/C(=C\c1cccc(F)c1)C2=O.
What is the InChIKey of (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate?
The InChIKey is XCZKSSXFVRDQCV-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-27-10-8-24(9-11-28-2)14-18-19(25)7-6-17-21(26)20(29-22(17)18)13-15-4-3-5-16(23)12-15/h3-7,12-13,25H,8-11,14H2,1-2H3/b20-13-.
What are the key properties of (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate?
(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate has a molecular weight of 401.43 g/mol, XLogP of 1.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 29006037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).