(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

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 CID: 44664085
• Molecular Formula: C23H25BrN2O5
• Molecular Weight: 489.37 g/mol
• Exact Mass: 488.09
• 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
• SMILES: COc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)C1=O
• InChI: 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-
• InChIKey: KQHSNLFYPJJXTM-BKUYFWCQSA-N
• XLogP: 0.84
• TPSA: 86.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.37
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).