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

C26H33N3O3 — CID 95023445

IUPAC(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)cc1
InChIInChI=1S/C26H33N3O3/c1-5-29(6-2)20-9-7-19(8-10-20)16-23-25(31)24-18(3)15-22(30)21(26(24)32-23)17-28-13-11-27(4)12-14-28/h7-10,15-16,30H,5-6,11-14,17H2,1-4H3/b23-16-
InChIKeyBHMHVMFHJJCVIH-KQWNVCNZSA-N
MW435.57 g/mol
LogP3.91
Rot. Bonds6

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

(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one (PubChem CID 95023445) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one
PubChem CID95023445
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)cc1
InChIInChI=1S/C26H33N3O3/c1-5-29(6-2)20-9-7-19(8-10-20)16-23-25(31)24-18(3)15-22(30)21(26(24)32-23)17-28-13-11-27(4)12-14-28/h7-10,15-16,30H,5-6,11-14,17H2,1-4H3/b23-16-
InChIKeyBHMHVMFHJJCVIH-KQWNVCNZSA-N
XLogP3.91
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 95399271
(2E)-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-4-methyl-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 110275625
(2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 95399300
(2E)-2-[(4-chlorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275466
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one
CID 95025626
(2Z)-8-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95026612
N-hydroxy-4-[[6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]benzeneamine oxide
CID 163132704
7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 78149474
(2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399773
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate
CID 95015803
(2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(2,4-dichlorophenyl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 95399254
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7198052

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one (CID 95023445) is (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one is CCN(CC)c1ccc(/C=C2\Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)cc1.
What is the InChIKey of (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one?
The InChIKey is BHMHVMFHJJCVIH-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-5-29(6-2)20-9-7-19(8-10-20)16-23-25(31)24-18(3)15-22(30)21(26(24)32-23)17-28-13-11-27(4)12-14-28/h7-10,15-16,30H,5-6,11-14,17H2,1-4H3/b23-16-.
What are the key properties of (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one?
(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one has a molecular weight of 435.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one is sourced from PubChem (CID 95023445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).