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

C24H27NO5 — CID 53299205

IUPAC(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
SMILESCOc1ccc(OC)c(/C=C2/Oc3c(ccc(O)c3CN3CCCCC3C)C2=O)c1
InChIInChI=1S/C24H27NO5/c1-15-6-4-5-11-25(15)14-19-20(26)9-8-18-23(27)22(30-24(18)19)13-16-12-17(28-2)7-10-21(16)29-3/h7-10,12-13,15,26H,4-6,11,14H2,1-3H3/b22-13+
InChIKeyMOACJKZREYOZJW-LPYMAVHISA-N
MW409.48 g/mol
LogP4.40
Rot. Bonds5

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

(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (PubChem CID 53299205) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
PubChem CID53299205
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
SMILESCOc1ccc(OC)c(/C=C2/Oc3c(ccc(O)c3CN3CCCCC3C)C2=O)c1
InChIInChI=1S/C24H27NO5/c1-15-6-4-5-11-25(15)14-19-20(26)9-8-18-23(27)22(30-24(18)19)13-16-12-17(28-2)7-10-21(16)29-3/h7-10,12-13,15,26H,4-6,11,14H2,1-3H3/b22-13+
InChIKeyMOACJKZREYOZJW-LPYMAVHISA-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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Related Compounds

(2Z)-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 29093891
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 6216752
6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 163167497
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 163129299
2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859555
(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 44916688
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105021
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275405
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690
(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 39733932
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The IUPAC name of (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (CID 53299205) is (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The canonical SMILES for (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is COc1ccc(OC)c(/C=C2/Oc3c(ccc(O)c3CN3CCCCC3C)C2=O)c1.
What is the InChIKey of (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The InChIKey is MOACJKZREYOZJW-LPYMAVHISA-N. The full InChI is InChI=1S/C24H27NO5/c1-15-6-4-5-11-25(15)14-19-20(26)9-8-18-23(27)22(30-24(18)19)13-16-12-17(28-2)7-10-21(16)29-3/h7-10,12-13,15,26H,4-6,11,14H2,1-3H3/b22-13+.
What are the key properties of (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
(2E)-2-[(2,5-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 (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is sourced from PubChem (CID 53299205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).