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

C24H27NO5 — CID 6216752

IUPAC(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
SMILESCOc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCCCC3C)C2=O)c1OC
InChIInChI=1S/C24H27NO5/c1-15-7-4-5-12-25(15)14-18-19(26)11-10-17-22(27)21(30-24(17)18)13-16-8-6-9-20(28-2)23(16)29-3/h6,8-11,13,15,26H,4-5,7,12,14H2,1-3H3/b21-13-
InChIKeyJSRUEBJBIBOHNI-BKUYFWCQSA-N
MW409.48 g/mol
LogP4.40
Rot. Bonds5

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

(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (PubChem CID 6216752) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
PubChem CID6216752
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
SMILESCOc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCCCC3C)C2=O)c1OC
InChIInChI=1S/C24H27NO5/c1-15-7-4-5-12-25(15)14-18-19(26)11-10-17-22(27)21(30-24(17)18)13-16-8-6-9-20(28-2)23(16)29-3/h6,8-11,13,15,26H,4-5,7,12,14H2,1-3H3/b21-13-
InChIKeyJSRUEBJBIBOHNI-BKUYFWCQSA-N
XLogP4.40
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (CID 6216752) is (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCCCC3C)C2=O)c1OC.
What is the InChIKey of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The InChIKey is JSRUEBJBIBOHNI-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H27NO5/c1-15-7-4-5-12-25(15)14-18-19(26)11-10-17-22(27)21(30-24(17)18)13-16-8-6-9-20(28-2)23(16)29-3/h6,8-11,13,15,26H,4-5,7,12,14H2,1-3H3/b21-13-.
What are the key properties of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one has a molecular weight of 409.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is sourced from PubChem (CID 6216752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).