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

C22H26N2O3+2 — CID 7198118

IUPAC2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
SMILESCC[NH+]1CC[NH+](Cc2c(O)ccc3c2OC(=Cc2ccccc2)C3=O)CC1
InChIInChI=1S/C22H24N2O3/c1-2-23-10-12-24(13-11-23)15-18-19(25)9-8-17-21(26)20(27-22(17)18)14-16-6-4-3-5-7-16/h3-9,14,25H,2,10-13,15H2,1H3/p+2
InChIKeyUBWFHGRNAGCKKO-UHFFFAOYSA-P
MW366.46 g/mol
LogP0.31
Rot. Bonds4

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

2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one (PubChem CID 7198118) has the molecular formula C22H26N2O3+2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
PubChem CID7198118
Molecular FormulaC22H26N2O3+2
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
SMILESCC[NH+]1CC[NH+](Cc2c(O)ccc3c2OC(=Cc2ccccc2)C3=O)CC1
InChIInChI=1S/C22H24N2O3/c1-2-23-10-12-24(13-11-23)15-18-19(25)9-8-17-21(26)20(27-22(17)18)14-16-6-4-3-5-7-16/h3-9,14,25H,2,10-13,15H2,1H3/p+2
InChIKeyUBWFHGRNAGCKKO-UHFFFAOYSA-P
XLogP0.31
TPSA55.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243334
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7198005
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 2028356
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 7005603
(2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 2038661
(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 2034534
(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 7197940
(2Z)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-one
CID 7243270
(2Z)-2-benzylidene-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-1-benzofuran-3-one
CID 2039033

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of 2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one (CID 7198118) is 2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for 2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for 2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one is CC[NH+]1CC[NH+](Cc2c(O)ccc3c2OC(=Cc2ccccc2)C3=O)CC1.
What is the InChIKey of 2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is UBWFHGRNAGCKKO-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H24N2O3/c1-2-23-10-12-24(13-11-23)15-18-19(25)9-8-17-21(26)20(27-22(17)18)14-16-6-4-3-5-7-16/h3-9,14,25H,2,10-13,15H2,1H3/p+2.
What are the key properties of 2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one?
2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 366.46 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 7198118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).