(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one

C20H18BrNO4 — CID 2028357

IUPAC(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc(O)c2CN1CCOCC1
InChIInChI=1S/C20H18BrNO4/c21-14-3-1-2-13(10-14)11-18-19(24)15-4-5-17(23)16(20(15)26-18)12-22-6-8-25-9-7-22/h1-5,10-11,23H,6-9,12H2/b18-11-
InChIKeyIHAFDMKKRKZHEI-WQRHYEAKSA-N
MW416.27 g/mol
LogP3.60
Rot. Bonds3

About (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one

(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one (PubChem CID 2028357) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one
PubChem CID2028357
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc(O)c2CN1CCOCC1
InChIInChI=1S/C20H18BrNO4/c21-14-3-1-2-13(10-14)11-18-19(24)15-4-5-17(23)16(20(15)26-18)12-22-6-8-25-9-7-22/h1-5,10-11,23H,6-9,12H2/b18-11-
InChIKeyIHAFDMKKRKZHEI-WQRHYEAKSA-N
XLogP3.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one (CID 2028357) is (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one is O=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc(O)c2CN1CCOCC1.
What is the InChIKey of (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one?
The InChIKey is IHAFDMKKRKZHEI-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H18BrNO4/c21-14-3-1-2-13(10-14)11-18-19(24)15-4-5-17(23)16(20(15)26-18)12-22-6-8-25-9-7-22/h1-5,10-11,23H,6-9,12H2/b18-11-.
What are the key properties of (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one?
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one has a molecular weight of 416.27 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 2028357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).