(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one

C23H28N2O4+2 — CID 7243334

IUPAC(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCC[NH+]1CC[NH+](Cc2c(O)ccc3c2O/C(=C\c2cccc(OC)c2)C3=O)CC1
InChIInChI=1S/C23H26N2O4/c1-3-24-9-11-25(12-10-24)15-19-20(26)8-7-18-22(27)21(29-23(18)19)14-16-5-4-6-17(13-16)28-2/h4-8,13-14,26H,3,9-12,15H2,1-2H3/p+2/b21-14-
InChIKeyRUSPUDSULMOQRS-STZFKDTASA-P
MW396.49 g/mol
LogP0.32
Rot. Bonds5

About (2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one

(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 7243334) has the molecular formula C23H28N2O4+2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID7243334
Molecular FormulaC23H28N2O4+2
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCC[NH+]1CC[NH+](Cc2c(O)ccc3c2O/C(=C\c2cccc(OC)c2)C3=O)CC1
InChIInChI=1S/C23H26N2O4/c1-3-24-9-11-25(12-10-24)15-19-20(26)8-7-18-22(27)21(29-23(18)19)14-16-5-4-6-17(13-16)28-2/h4-8,13-14,26H,3,9-12,15H2,1-2H3/p+2/b21-14-
InChIKeyRUSPUDSULMOQRS-STZFKDTASA-P
XLogP0.32
TPSA64.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.32
H-Bond Donors ≤ 53
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-[(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-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332
2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198118
(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)-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
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 2028356
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7198005
(2Z)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-one
CID 7243270
(2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 2038661

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one (CID 7243334) is (2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one is CC[NH+]1CC[NH+](Cc2c(O)ccc3c2O/C(=C\c2cccc(OC)c2)C3=O)CC1.
What is the InChIKey of (2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is RUSPUDSULMOQRS-STZFKDTASA-P. The full InChI is InChI=1S/C23H26N2O4/c1-3-24-9-11-25(12-10-24)15-19-20(26)8-7-18-22(27)21(29-23(18)19)14-16-5-4-6-17(13-16)28-2/h4-8,13-14,26H,3,9-12,15H2,1-2H3/p+2/b21-14-.
What are the key properties of (2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one?
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 396.49 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 7243334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).