(2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one

C24H27NO5 — CID 134815512

IUPAC(2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
SMILESCOc1ccccc1/C=C1/Oc2c(c(OC)cc(OC)c2C2CCN(C)CC2)C1=O
InChIInChI=1S/C24H27NO5/c1-25-11-9-15(10-12-25)21-18(28-3)14-19(29-4)22-23(26)20(30-24(21)22)13-16-7-5-6-8-17(16)27-2/h5-8,13-15H,9-12H2,1-4H3/b20-13+
InChIKeyJSQLUAUIZSRXDL-DEDYPNTBSA-N
MW409.48 g/mol
LogP4.14
Rot. Bonds5

About (2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one

(2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (PubChem CID 134815512) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
PubChem CID134815512
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
SMILESCOc1ccccc1/C=C1/Oc2c(c(OC)cc(OC)c2C2CCN(C)CC2)C1=O
InChIInChI=1S/C24H27NO5/c1-25-11-9-15(10-12-25)21-18(28-3)14-19(29-4)22-23(26)20(30-24(21)22)13-16-7-5-6-8-17(16)27-2/h5-8,13-15H,9-12H2,1-4H3/b20-13+
InChIKeyJSQLUAUIZSRXDL-DEDYPNTBSA-N
XLogP4.14
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The IUPAC name of (2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (CID 134815512) is (2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.
What is the SMILES notation for (2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The canonical SMILES for (2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is COc1ccccc1/C=C1/Oc2c(c(OC)cc(OC)c2C2CCN(C)CC2)C1=O.
What is the InChIKey of (2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The InChIKey is JSQLUAUIZSRXDL-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H27NO5/c1-25-11-9-15(10-12-25)21-18(28-3)14-19(29-4)22-23(26)20(30-24(21)22)13-16-7-5-6-8-17(16)27-2/h5-8,13-15H,9-12H2,1-4H3/b20-13+.
What are the key properties of (2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
(2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one has a molecular weight of 409.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is sourced from PubChem (CID 134815512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).