(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate

C23H25NO4 — CID 27351697

IUPAC(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
SMILESCOc1cccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCC(C)CC3)C2=O)c1
InChIInChI=1S/C23H25NO4/c1-15-8-10-24(11-9-15)14-19-20(25)7-6-18-22(26)21(28-23(18)19)13-16-4-3-5-17(12-16)27-2/h3-7,12-13,15,25H,8-11,14H2,1-2H3/b21-13-
InChIKeyITFYZJMUEBSMOM-BKUYFWCQSA-N
MW379.46 g/mol
LogP2.20
Rot. Bonds4

About (2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate

(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate (PubChem CID 27351697) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
PubChem CID27351697
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
SMILESCOc1cccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCC(C)CC3)C2=O)c1
InChIInChI=1S/C23H25NO4/c1-15-8-10-24(11-9-15)14-19-20(25)7-6-18-22(26)21(28-23(18)19)13-16-4-3-5-17(12-16)27-2/h3-7,12-13,15,25H,8-11,14H2,1-2H3/b21-13-
InChIKeyITFYZJMUEBSMOM-BKUYFWCQSA-N
XLogP2.20
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7243262
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 30482350
(2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 28991023
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243334
(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate
CID 29021391
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
CID 53229822
(2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
CID 29005516
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29094142
(2Z)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-one
CID 7243270
(2Z)-2-[(4-methylphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 30337942
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243211

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
The IUPAC name of (2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate (CID 27351697) is (2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate is COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCC(C)CC3)C2=O)c1.
What is the InChIKey of (2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
The InChIKey is ITFYZJMUEBSMOM-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H25NO4/c1-15-8-10-24(11-9-15)14-19-20(25)7-6-18-22(26)21(28-23(18)19)13-16-4-3-5-17(12-16)27-2/h3-7,12-13,15,25H,8-11,14H2,1-2H3/b21-13-.
What are the key properties of (2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate has a molecular weight of 379.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 27351697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).