(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one

C31H35N3O4 — CID 95025626

IUPAC(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2/Oc3c(ccc(O)c3CN3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1
InChIInChI=1S/C31H35N3O4/c1-4-33(5-2)23-8-6-22(7-9-23)20-29-30(36)26-14-15-28(35)27(31(26)38-29)21-32-16-18-34(19-17-32)24-10-12-25(37-3)13-11-24/h6-15,20,35H,4-5,16-19,21H2,1-3H3/b29-20+
InChIKeyHIQQMZVEDYTVDX-ZTKZIYFRSA-N
MW513.64 g/mol
LogP5.19
Rot. Bonds8

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

(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one (PubChem CID 95025626) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one
PubChem CID95025626
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2/Oc3c(ccc(O)c3CN3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1
InChIInChI=1S/C31H35N3O4/c1-4-33(5-2)23-8-6-22(7-9-23)20-29-30(36)26-14-15-28(35)27(31(26)38-29)21-32-16-18-34(19-17-32)24-10-12-25(37-3)13-11-24/h6-15,20,35H,4-5,16-19,21H2,1-3H3/b29-20+
InChIKeyHIQQMZVEDYTVDX-ZTKZIYFRSA-N
XLogP5.19
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'anil_di_alk_C(246)', '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-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7198073
(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
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
(2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one
CID 124879838
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7198052
(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one
CID 95023445
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332
N-hydroxy-4-[[6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]benzeneamine oxide
CID 163132704
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
(2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 35494331

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one?
The IUPAC name of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one (CID 95025626) is (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one?
The canonical SMILES for (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one is CCN(CC)c1ccc(/C=C2/Oc3c(ccc(O)c3CN3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1.
What is the InChIKey of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one?
The InChIKey is HIQQMZVEDYTVDX-ZTKZIYFRSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-4-33(5-2)23-8-6-22(7-9-23)20-29-30(36)26-14-15-28(35)27(31(26)38-29)21-32-16-18-34(19-17-32)24-10-12-25(37-3)13-11-24/h6-15,20,35H,4-5,16-19,21H2,1-3H3/b29-20+.
What are the key properties of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one?
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one has a molecular weight of 513.64 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one is sourced from PubChem (CID 95025626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).