(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one

C23H26N2O5 — CID 7198073

IUPAC(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1
InChIInChI=1S/C23H26N2O5/c1-29-17-4-2-16(3-5-17)14-21-22(28)18-6-7-20(27)19(23(18)30-21)15-25-10-8-24(9-11-25)12-13-26/h2-7,14,26-27H,8-13,15H2,1H3/b21-14-
InChIKeyOPOQTGWNJJKNTF-STZFKDTASA-N
MW410.47 g/mol
LogP2.13
Rot. Bonds6

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

(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 7198073) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID7198073
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1
InChIInChI=1S/C23H26N2O5/c1-29-17-4-2-16(3-5-17)14-21-22(28)18-6-7-20(27)19(23(18)30-21)15-25-10-8-24(9-11-25)12-13-26/h2-7,14,26-27H,8-13,15H2,1H3/b21-14-
InChIKeyOPOQTGWNJJKNTF-STZFKDTASA-N
XLogP2.13
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7198052
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one
CID 95025626
6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 4859828
(2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one
CID 124879838
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
N-hydroxy-4-[[6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]benzeneamine oxide
CID 163132704
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332
6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4897073
(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 39733932
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one (CID 7198073) is (2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one is COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1.
What is the InChIKey of (2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is OPOQTGWNJJKNTF-STZFKDTASA-N. The full InChI is InChI=1S/C23H26N2O5/c1-29-17-4-2-16(3-5-17)14-21-22(28)18-6-7-20(27)19(23(18)30-21)15-25-10-8-24(9-11-25)12-13-26/h2-7,14,26-27H,8-13,15H2,1H3/b21-14-.
What are the key properties of (2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one?
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 410.47 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 7198073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).