(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate

C23H26N2O5 — CID 29094142

IUPAC(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
SMILESCOc1cccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)C2=O)c1OC
InChIInChI=1S/C23H26N2O5/c1-24-9-11-25(12-10-24)14-17-18(26)8-7-16-21(27)20(30-23(16)17)13-15-5-4-6-19(28-2)22(15)29-3/h4-8,13,26H,9-12,14H2,1-3H3/b20-13-
InChIKeyPEQIPXHWFZSVCH-MOSHPQCFSA-N
MW410.47 g/mol
LogP0.72
Rot. Bonds5

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

(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate (PubChem CID 29094142) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
PubChem CID29094142
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
SMILESCOc1cccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)C2=O)c1OC
InChIInChI=1S/C23H26N2O5/c1-24-9-11-25(12-10-24)14-17-18(26)8-7-16-21(27)20(30-23(16)17)13-15-5-4-6-19(28-2)22(15)29-3/h4-8,13,26H,9-12,14H2,1-3H3/b20-13-
InChIKeyPEQIPXHWFZSVCH-MOSHPQCFSA-N
XLogP0.72
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4-methylphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 30337942
(2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
CID 29005516
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
CID 44664085
(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 29005620
(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
CID 51043045
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
CID 53229822
(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29057773
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 30482350
(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 27351697
(2Z)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-one
CID 7243270
(2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 28991023
(2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate
CID 44664571

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
The IUPAC name of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate (CID 29094142) is (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate is COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)C2=O)c1OC.
What is the InChIKey of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
The InChIKey is PEQIPXHWFZSVCH-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-24-9-11-25(12-10-24)14-17-18(26)8-7-16-21(27)20(30-23(16)17)13-15-5-4-6-19(28-2)22(15)29-3/h4-8,13,26H,9-12,14H2,1-3H3/b20-13-.
What are the key properties of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate has a molecular weight of 410.47 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 29094142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).