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

C24H27NO5 — CID 93155640

IUPAC(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
SMILESCOc1ccc(OC)c(/C=C2/Oc3c(ccc(O)c3CN3CCC[C@@H](C)C3)C2=O)c1
InChIInChI=1S/C24H27NO5/c1-15-5-4-10-25(13-15)14-19-20(26)8-7-18-23(27)22(30-24(18)19)12-16-11-17(28-2)6-9-21(16)29-3/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3/b22-12+/t15-/m1/s1
InChIKeyDAVAYDQMGPVISK-HJGVYBFFSA-N
MW409.48 g/mol
LogP4.26
Rot. Bonds5

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

(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one (PubChem CID 93155640) 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-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
PubChem CID93155640
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
SMILESCOc1ccc(OC)c(/C=C2/Oc3c(ccc(O)c3CN3CCC[C@@H](C)C3)C2=O)c1
InChIInChI=1S/C24H27NO5/c1-15-5-4-10-25(13-15)14-19-20(26)8-7-18-23(27)22(30-24(18)19)12-16-11-17(28-2)6-9-21(16)29-3/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3/b22-12+/t15-/m1/s1
InChIKeyDAVAYDQMGPVISK-HJGVYBFFSA-N
XLogP4.26
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 ≤ 54.26
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

2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 35494317
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 53299205
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105021
6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859892
ethyl 1-[[(2Z)-6-hydroxy-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275854
6-hydroxy-2-(1H-indol-3-ylmethylidene)-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4888450
2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 163117688
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493957
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690
6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 163166502
ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275839

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The IUPAC name of (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one (CID 93155640) is (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The canonical SMILES for (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one is COc1ccc(OC)c(/C=C2/Oc3c(ccc(O)c3CN3CCC[C@@H](C)C3)C2=O)c1.
What is the InChIKey of (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The InChIKey is DAVAYDQMGPVISK-HJGVYBFFSA-N. The full InChI is InChI=1S/C24H27NO5/c1-15-5-4-10-25(13-15)14-19-20(26)8-7-18-23(27)22(30-24(18)19)12-16-11-17(28-2)6-9-21(16)29-3/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3/b22-12+/t15-/m1/s1.
What are the key properties of (2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one has a molecular weight of 409.48 g/mol, XLogP of 4.26, 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-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one is sourced from PubChem (CID 93155640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).