(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate

C23H25BrN2O5 — CID 44664085

IUPAC(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
SMILESCOc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)C1=O
InChIInChI=1S/C23H25BrN2O5/c1-30-20-5-2-16(24)12-15(20)13-21-22(29)17-3-4-19(28)18(23(17)31-21)14-26-8-6-25(7-9-26)10-11-27/h2-5,12-13,27-28H,6-11,14H2,1H3/b21-13-
InChIKeyKQHSNLFYPJJXTM-BKUYFWCQSA-N
MW489.37 g/mol
LogP0.84
Rot. Bonds6

About (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate

(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate (PubChem CID 44664085) has the molecular formula C23H25BrN2O5 and a molecular weight of 489.37 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
PubChem CID44664085
Molecular FormulaC23H25BrN2O5
Molecular Weight489.37 g/mol
Exact Mass488.09
IUPAC Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
SMILESCOc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)C1=O
InChIInChI=1S/C23H25BrN2O5/c1-30-20-5-2-16(24)12-15(20)13-21-22(29)17-3-4-19(28)18(23(17)31-21)14-26-8-6-25(7-9-26)10-11-27/h2-5,12-13,27-28H,6-11,14H2,1H3/b21-13-
InChIKeyKQHSNLFYPJJXTM-BKUYFWCQSA-N
XLogP0.84
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate 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-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate?
The IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate (CID 44664085) is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate is COc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)C1=O.
What is the InChIKey of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate?
The InChIKey is KQHSNLFYPJJXTM-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H25BrN2O5/c1-30-20-5-2-16(24)12-15(20)13-21-22(29)17-3-4-19(28)18(23(17)31-21)14-26-8-6-25(7-9-26)10-11-27/h2-5,12-13,27-28H,6-11,14H2,1H3/b21-13-.
What are the key properties of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate?
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate has a molecular weight of 489.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 44664085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).