(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate

C24H25NO4 — CID 29005620

IUPAC(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
SMILESCOc1ccccc1/C=C/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCCCC2)C1=O
InChIInChI=1S/C24H25NO4/c1-28-21-10-4-3-8-17(21)9-7-11-22-23(27)18-12-13-20(26)19(24(18)29-22)16-25-14-5-2-6-15-25/h3-4,7-13,26H,2,5-6,14-16H2,1H3/b9-7+,22-11-
InChIKeyRZHAGHCGZZAUND-TUVYINGVSA-N
MW391.47 g/mol
LogP2.51
Rot. Bonds5

About (2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate

(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate (PubChem CID 29005620) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
PubChem CID29005620
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
SMILESCOc1ccccc1/C=C/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCCCC2)C1=O
InChIInChI=1S/C24H25NO4/c1-28-21-10-4-3-8-17(21)9-7-11-22-23(27)18-12-13-20(26)19(24(18)29-22)16-25-14-5-2-6-15-25/h3-4,7-13,26H,2,5-6,14-16H2,1H3/b9-7+,22-11-
InChIKeyRZHAGHCGZZAUND-TUVYINGVSA-N
XLogP2.51
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.51
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

Dimefline
CID 3078
Mepixanox
CID 65687
Dimefline Hydrochloride
CID 443942
Benzofuranone deriv. 4
CID 6538898
3-{[methyl(3-{[(2Z)-2-(1-naphthylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propyl)amino]methyl}phenyl methylcarbamate
CID 11226206
3-{[(7-{[(2Z)-2-benzylidene-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}heptyl)(methyl)amino]methyl}phenyl methylcarbamate
CID 11329992
3-[7-(Benzylmethylamino)-heptyloxy]xanthen-9-one
CID 44421953
(Z)-2-(furan-2-ylmethylene)-6-hydroxy-7-((4-methylpiperidin-1-yl)methyl)benzofuran-3(2H)-one
CID 6220280
(Z)-7-((dimethylamino)methyl)-6-hydroxy-2-((E)-3-phenylallylidene)benzofuran-3(2H)-one
CID 1940326
8-[(diethylamino)methyl]-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one
CID 5348771
8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxy-4H-chromen-4-one
CID 5391088
7-Hydroxy-3-(2-methoxyphenyl)-8-[(4-methyl-1-piperidinyl)methyl]-1-benzopyran-4-one
CID 5348527

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate?
The IUPAC name of (2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate (CID 29005620) is (2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate is COc1ccccc1/C=C/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCCCC2)C1=O.
What is the InChIKey of (2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate?
The InChIKey is RZHAGHCGZZAUND-TUVYINGVSA-N. The full InChI is InChI=1S/C24H25NO4/c1-28-21-10-4-3-8-17(21)9-7-11-22-23(27)18-12-13-20(26)19(24(18)29-22)16-25-14-5-2-6-15-25/h3-4,7-13,26H,2,5-6,14-16H2,1H3/b9-7+,22-11-.
What are the key properties of (2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate?
(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate has a molecular weight of 391.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate is sourced from PubChem (CID 29005620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).