(2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one

C25H27NO4 — CID 134815403

IUPAC(2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
SMILESCOc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C\C=C/c1ccccc1)O2
InChIInChI=1S/C25H27NO4/c1-26-14-12-18(13-15-26)22-20(28-2)16-21(29-3)23-24(27)19(30-25(22)23)11-7-10-17-8-5-4-6-9-17/h4-11,16,18H,12-15H2,1-3H3/b10-7-,19-11+
InChIKeyOGAAXMGBVFQFCT-DLKPYUDTSA-N
MW405.49 g/mol
LogP4.69
Rot. Bonds5

About (2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one

(2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one (PubChem CID 134815403) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
PubChem CID134815403
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
SMILESCOc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C\C=C/c1ccccc1)O2
InChIInChI=1S/C25H27NO4/c1-26-14-12-18(13-15-26)22-20(28-2)16-21(29-3)23-24(27)19(30-25(22)23)11-7-10-17-8-5-4-6-9-17/h4-11,16,18H,12-15H2,1-3H3/b10-7-,19-11+
InChIKeyOGAAXMGBVFQFCT-DLKPYUDTSA-N
XLogP4.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one?
The IUPAC name of (2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one (CID 134815403) is (2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one?
The canonical SMILES for (2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one is COc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C\C=C/c1ccccc1)O2.
What is the InChIKey of (2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one?
The InChIKey is OGAAXMGBVFQFCT-DLKPYUDTSA-N. The full InChI is InChI=1S/C25H27NO4/c1-26-14-12-18(13-15-26)22-20(28-2)16-21(29-3)23-24(27)19(30-25(22)23)11-7-10-17-8-5-4-6-9-17/h4-11,16,18H,12-15H2,1-3H3/b10-7-,19-11+.
What are the key properties of (2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one?
(2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one has a molecular weight of 405.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(Z)-3-phenylprop-2-enylidene]-1-benzofuran-3-one is sourced from PubChem (CID 134815403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).