6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one

C15H18N2O3 — CID 30851203

IUPAC6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one
SMILESCc1c(O)ccc2c1OC(=CN1CCN(C)CC1)C2=O
InChIInChI=1S/C15H18N2O3/c1-10-12(18)4-3-11-14(19)13(20-15(10)11)9-17-7-5-16(2)6-8-17/h3-4,9,18H,5-8H2,1-2H3
InChIKeyVSHCPWFGBZMVAC-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.36
Rot. Bonds1

About 6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one

6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one (PubChem CID 30851203) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one
PubChem CID30851203
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one
SMILESCc1c(O)ccc2c1OC(=CN1CCN(C)CC1)C2=O
InChIInChI=1S/C15H18N2O3/c1-10-12(18)4-3-11-14(19)13(20-15(10)11)9-17-7-5-16(2)6-8-17/h3-4,9,18H,5-8H2,1-2H3
InChIKeyVSHCPWFGBZMVAC-UHFFFAOYSA-N
XLogP1.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 53411431
(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 58695997
6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one
CID 67027800
6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one
CID 85059297
N-hydroxy-4-[[6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]benzeneamine oxide
CID 163132704
methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate
CID 163092386
methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate
CID 162969399
6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 4859828
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7198052
(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 159758050
methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate
CID 162952850
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one (CID 30851203) is 6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one is Cc1c(O)ccc2c1OC(=CN1CCN(C)CC1)C2=O.
What is the InChIKey of 6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is VSHCPWFGBZMVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-12(18)4-3-11-14(19)13(20-15(10)11)9-17-7-5-16(2)6-8-17/h3-4,9,18H,5-8H2,1-2H3.
What are the key properties of 6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one?
6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 274.32 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 30851203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).