(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one

C22H24NO4+ — CID 7197828

IUPAC(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
SMILESCOc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)c1
InChIInChI=1S/C22H23NO4/c1-26-16-7-5-6-15(12-16)13-20-21(25)17-8-9-19(24)18(22(17)27-20)14-23-10-3-2-4-11-23/h5-9,12-13,24H,2-4,10-11,14H2,1H3/p+1/b20-13-
InChIKeyLYGPTKJACHUGLY-MOSHPQCFSA-O
MW366.44 g/mol
LogP2.59
Rot. Bonds4

About (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one

(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 7197828) has the molecular formula C22H24NO4+ and a molecular weight of 366.44 g/mol. Its IUPAC name is (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
PubChem CID7197828
Molecular FormulaC22H24NO4+
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
SMILESCOc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)c1
InChIInChI=1S/C22H23NO4/c1-26-16-7-5-6-15(12-16)13-20-21(25)17-8-9-19(24)18(22(17)27-20)14-23-10-3-2-4-11-23/h5-9,12-13,24H,2-4,10-11,14H2,1H3/p+1/b20-13-
InChIKeyLYGPTKJACHUGLY-MOSHPQCFSA-O
XLogP2.59
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243334
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7243262
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243211
7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7197789
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7198005
(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 27351697
2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile
CID 2036081
2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198118
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 2028356
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 30482350
(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 2034534

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one (CID 7197828) is (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one is COc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)c1.
What is the InChIKey of (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is LYGPTKJACHUGLY-MOSHPQCFSA-O. The full InChI is InChI=1S/C22H23NO4/c1-26-16-7-5-6-15(12-16)13-20-21(25)17-8-9-19(24)18(22(17)27-20)14-23-10-3-2-4-11-23/h5-9,12-13,24H,2-4,10-11,14H2,1H3/p+1/b20-13-.
What are the key properties of (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one?
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 366.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 7197828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).