(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one

C23H26NO4+ — CID 7243262

IUPAC(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
SMILESCOc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCC[C@@H](C)C3)C2=O)c1
InChIInChI=1S/C23H25NO4/c1-15-5-4-10-24(13-15)14-19-20(25)9-8-18-22(26)21(28-23(18)19)12-16-6-3-7-17(11-16)27-2/h3,6-9,11-12,15,25H,4-5,10,13-14H2,1-2H3/p+1/b21-12-/t15-/m1/s1
InChIKeyRRCYXZJIYIGMAU-OFNOZLENSA-O
MW380.46 g/mol
LogP2.83
Rot. Bonds4

About (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one

(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one (PubChem CID 7243262) has the molecular formula C23H26NO4+ and a molecular weight of 380.46 g/mol. Its IUPAC name is (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
PubChem CID7243262
Molecular FormulaC23H26NO4+
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
SMILESCOc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCC[C@@H](C)C3)C2=O)c1
InChIInChI=1S/C23H25NO4/c1-15-5-4-10-24(13-15)14-19-20(25)9-8-18-22(26)21(28-23(18)19)12-16-6-3-7-17(11-16)27-2/h3,6-9,11-12,15,25H,4-5,10,13-14H2,1-2H3/p+1/b21-12-/t15-/m1/s1
InChIKeyRRCYXZJIYIGMAU-OFNOZLENSA-O
XLogP2.83
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.83
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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Launch Full Analysis

Related Compounds

(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243334
6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7197868
(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 27351697
(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)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-one
CID 7243270
2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile
CID 2036081
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7198005
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 2028356
2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198118

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one (CID 7243262) is (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one is COc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCC[C@@H](C)C3)C2=O)c1.
What is the InChIKey of (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one?
The InChIKey is RRCYXZJIYIGMAU-OFNOZLENSA-O. The full InChI is InChI=1S/C23H25NO4/c1-15-5-4-10-24(13-15)14-19-20(25)9-8-18-22(26)21(28-23(18)19)12-16-6-3-7-17(11-16)27-2/h3,6-9,11-12,15,25H,4-5,10,13-14H2,1-2H3/p+1/b21-12-/t15-/m1/s1.
What are the key properties of (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one?
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one has a molecular weight of 380.46 g/mol, XLogP of 2.83, 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-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one is sourced from PubChem (CID 7243262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).