(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

C22H22FNO3 — CID 44916688

IUPAC(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
SMILESCC1CCCCN1Cc1c(O)ccc2c1O/C(=C\c1ccc(F)cc1)C2=O
InChIInChI=1S/C22H22FNO3/c1-14-4-2-3-11-24(14)13-18-19(25)10-9-17-21(26)20(27-22(17)18)12-15-5-7-16(23)8-6-15/h5-10,12,14,25H,2-4,11,13H2,1H3/b20-12-
InChIKeySBHJDINKCJEATJ-NDENLUEZSA-N
MW367.42 g/mol
LogP4.52
Rot. Bonds3

About (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (PubChem CID 44916688) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
PubChem CID44916688
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
SMILESCC1CCCCN1Cc1c(O)ccc2c1O/C(=C\c1ccc(F)cc1)C2=O
InChIInChI=1S/C22H22FNO3/c1-14-4-2-3-11-24(14)13-18-19(25)10-9-17-21(26)20(27-22(17)18)12-15-5-7-16(23)8-6-15/h5-10,12,14,25H,2-4,11,13H2,1H3/b20-12-
InChIKeySBHJDINKCJEATJ-NDENLUEZSA-N
XLogP4.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
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

6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 163167497
2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859555
2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 163129299
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 6216752
(2Z)-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 29093891
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 53299205
diethyl-[[(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]azanium
CID 7243184
(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 39733932
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4897073
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 29021345
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7198052

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (CID 44916688) is (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is CC1CCCCN1Cc1c(O)ccc2c1O/C(=C\c1ccc(F)cc1)C2=O.
What is the InChIKey of (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The InChIKey is SBHJDINKCJEATJ-NDENLUEZSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-14-4-2-3-11-24(14)13-18-19(25)10-9-17-21(26)20(27-22(17)18)12-15-5-7-16(23)8-6-15/h5-10,12,14,25H,2-4,11,13H2,1H3/b20-12-.
What are the key properties of (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one has a molecular weight of 367.42 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is sourced from PubChem (CID 44916688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).