(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one

C26H27NO5 — CID 134815202

IUPAC(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESC#CCOc1ccc(/C=C2\Oc3c(c(OC)cc(OC)c3C3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C26H27NO5/c1-5-14-31-19-8-6-17(7-9-19)15-22-25(28)24-21(30-4)16-20(29-3)23(26(24)32-22)18-10-12-27(2)13-11-18/h1,6-9,15-16,18H,10-14H2,2-4H3/b22-15-
InChIKeyBXIOYSMJBQQWMW-JCMHNJIXSA-N
MW433.50 g/mol
LogP4.14
Rot. Bonds6

About (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one

(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 134815202) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID134815202
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESC#CCOc1ccc(/C=C2\Oc3c(c(OC)cc(OC)c3C3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C26H27NO5/c1-5-14-31-19-8-6-17(7-9-19)15-22-25(28)24-21(30-4)16-20(29-3)23(26(24)32-22)18-10-12-27(2)13-11-18/h1,6-9,15-16,18H,10-14H2,2-4H3/b22-15-
InChIKeyBXIOYSMJBQQWMW-JCMHNJIXSA-N
XLogP4.14
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one (CID 134815202) is (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one is C#CCOc1ccc(/C=C2\Oc3c(c(OC)cc(OC)c3C3CCN(C)CC3)C2=O)cc1.
What is the InChIKey of (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is BXIOYSMJBQQWMW-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H27NO5/c1-5-14-31-19-8-6-17(7-9-19)15-22-25(28)24-21(30-4)16-20(29-3)23(26(24)32-22)18-10-12-27(2)13-11-18/h1,6-9,15-16,18H,10-14H2,2-4H3/b22-15-.
What are the key properties of (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 433.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(4-prop-2-ynoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 134815202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).