(2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one

C23H24ClNO3 — CID 110275641

IUPAC(2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
SMILESCC1CC(C)CN(Cc2c(O)ccc3c2O/C(=C/c2ccccc2Cl)C3=O)C1
InChIInChI=1S/C23H24ClNO3/c1-14-9-15(2)12-25(11-14)13-18-20(26)8-7-17-22(27)21(28-23(17)18)10-16-5-3-4-6-19(16)24/h3-8,10,14-15,26H,9,11-13H2,1-2H3/b21-10+
InChIKeyFWJHCOGZYFOFBE-UFFVCSGVSA-N
MW397.90 g/mol
LogP5.14
Rot. Bonds3

About (2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one

(2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one (PubChem CID 110275641) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is (2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
PubChem CID110275641
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name(2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
SMILESCC1CC(C)CN(Cc2c(O)ccc3c2O/C(=C/c2ccccc2Cl)C3=O)C1
InChIInChI=1S/C23H24ClNO3/c1-14-9-15(2)12-25(11-14)13-18-20(26)8-7-17-22(27)21(28-23(17)18)10-16-5-3-4-6-19(16)24/h3-8,10,14-15,26H,9,11-13H2,1-2H3/b21-10+
InChIKeyFWJHCOGZYFOFBE-UFFVCSGVSA-N
XLogP5.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.14
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one (CID 110275641) is (2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for (2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one is CC1CC(C)CN(Cc2c(O)ccc3c2O/C(=C/c2ccccc2Cl)C3=O)C1.
What is the InChIKey of (2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is FWJHCOGZYFOFBE-UFFVCSGVSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-14-9-15(2)12-25(11-14)13-18-20(26)8-7-17-22(27)21(28-23(17)18)10-16-5-3-4-6-19(16)24/h3-8,10,14-15,26H,9,11-13H2,1-2H3/b21-10+.
What are the key properties of (2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one?
(2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 397.90 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 110275641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).