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

C22H23ClFNO5 — CID 4894294

IUPAC7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCOCCN(CCOC)Cc1c(O)ccc2c1OC(=Cc1c(F)cccc1Cl)C2=O
InChIInChI=1S/C22H23ClFNO5/c1-28-10-8-25(9-11-29-2)13-16-19(26)7-6-14-21(27)20(30-22(14)16)12-15-17(23)4-3-5-18(15)24/h3-7,12,26H,8-11,13H2,1-2H3
InChIKeyKTNOAPDBHFMVBZ-UHFFFAOYSA-N
MW435.88 g/mol
LogP3.90
Rot. Bonds9

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

7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one (PubChem CID 4894294) has the molecular formula C22H23ClFNO5 and a molecular weight of 435.88 g/mol. Its IUPAC name is 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID4894294
Molecular FormulaC22H23ClFNO5
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC Name7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCOCCN(CCOC)Cc1c(O)ccc2c1OC(=Cc1c(F)cccc1Cl)C2=O
InChIInChI=1S/C22H23ClFNO5/c1-28-10-8-25(9-11-29-2)13-16-19(26)7-6-14-21(27)20(30-22(14)16)12-15-17(23)4-3-5-18(15)24/h3-7,12,26H,8-11,13H2,1-2H3
InChIKeyKTNOAPDBHFMVBZ-UHFFFAOYSA-N
XLogP3.90
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.90
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

7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 4891200
(2Z)-2-benzylidene-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-1-benzofuran-3-one
CID 2039033
(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2029252
(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105465
7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4891291
(2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 35494389
(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
2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile
CID 2036081
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265797
methyl (2S)-2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2015005
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264645

Frequently Asked Questions

What is the IUPAC name of 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one (CID 4894294) is 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one is COCCN(CCOC)Cc1c(O)ccc2c1OC(=Cc1c(F)cccc1Cl)C2=O.
What is the InChIKey of 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is KTNOAPDBHFMVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO5/c1-28-10-8-25(9-11-29-2)13-16-19(26)7-6-14-21(27)20(30-22(14)16)12-15-17(23)4-3-5-18(15)24/h3-7,12,26H,8-11,13H2,1-2H3.
What are the key properties of 7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 435.88 g/mol, XLogP of 3.90, 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-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 4894294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).