7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one

C22H24FNO5 — CID 4891200

IUPAC7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCOCCN(CCOC)Cc1c(O)ccc2c1OC(=Cc1cccc(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
InChIKeyXCZKSSXFVRDQCV-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.24
Rot. Bonds9

About 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one

7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one (PubChem CID 4891200) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID4891200
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCOCCN(CCOC)Cc1c(O)ccc2c1OC(=Cc1cccc(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
InChIKeyXCZKSSXFVRDQCV-UHFFFAOYSA-N
XLogP3.24
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzylidene-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-1-benzofuran-3-one
CID 2039033
7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 4894294
(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2029252
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243211
7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7197789
7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4891291
2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile
CID 2036081
(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate
CID 29006037
(2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 35494389
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7243182
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243334

Frequently Asked Questions

What is the IUPAC name of 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one (CID 4891200) is 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one is COCCN(CCOC)Cc1c(O)ccc2c1OC(=Cc1cccc(F)c1)C2=O.
What is the InChIKey of 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is XCZKSSXFVRDQCV-UHFFFAOYSA-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.
What are the key properties of 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 401.43 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 4891200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).