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

C23H26NO4+ — CID 7197868

IUPAC6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
SMILESCOc1ccccc1C=C1Oc2c(ccc(O)c2C[NH+]2CCC[C@H](C)C2)C1=O
InChIInChI=1S/C23H25NO4/c1-15-6-5-11-24(13-15)14-18-19(25)10-9-17-22(26)21(28-23(17)18)12-16-7-3-4-8-20(16)27-2/h3-4,7-10,12,15,25H,5-6,11,13-14H2,1-2H3/p+1/t15-/m0/s1
InChIKeyUTLQYUVEBNXDPN-HNNXBMFYSA-O
MW380.46 g/mol
LogP2.83
Rot. Bonds4

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

6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one (PubChem CID 7197868) has the molecular formula C23H26NO4+ and a molecular weight of 380.46 g/mol. Its IUPAC name is 6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
PubChem CID7197868
Molecular FormulaC23H26NO4+
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
SMILESCOc1ccccc1C=C1Oc2c(ccc(O)c2C[NH+]2CCC[C@H](C)C2)C1=O
InChIInChI=1S/C23H25NO4/c1-15-6-5-11-24(13-15)14-18-19(25)10-9-17-22(26)21(28-23(17)18)12-16-7-3-4-8-20(16)27-2/h3-4,7-10,12,15,25H,5-6,11,13-14H2,1-2H3/p+1/t15-/m0/s1
InChIKeyUTLQYUVEBNXDPN-HNNXBMFYSA-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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Related Compounds

(2Z)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-one
CID 7243270
6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7197834
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7243262
(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 7197940
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 2034534
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 6216752
7-hydroxy-3-(2-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7540840
2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 163129299
(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 29005620
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 6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one?
The IUPAC name of 6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one (CID 7197868) is 6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one.
What is the SMILES notation for 6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one?
The canonical SMILES for 6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one is COc1ccccc1C=C1Oc2c(ccc(O)c2C[NH+]2CCC[C@H](C)C2)C1=O.
What is the InChIKey of 6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one?
The InChIKey is UTLQYUVEBNXDPN-HNNXBMFYSA-O. The full InChI is InChI=1S/C23H25NO4/c1-15-6-5-11-24(13-15)14-18-19(25)10-9-17-22(26)21(28-23(17)18)12-16-7-3-4-8-20(16)27-2/h3-4,7-10,12,15,25H,5-6,11,13-14H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of 6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one?
6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-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 6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one is sourced from PubChem (CID 7197868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).