methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate

C21H19BrO6 — CID 110275118

About methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate

methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 110275118) has the molecular formula C21H19BrO6 and a molecular weight of 447.28 g/mol. Its IUPAC name is methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
• PubChem CID: 110275118
• Molecular Formula: C21H19BrO6
• Molecular Weight: 447.28 g/mol
• Exact Mass: 446.04
• IUPAC Name: methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
• SMILES: COC(=O)C(C)Oc1ccc2c(c1C)O/C(=C\c1cc(Br)ccc1OC)C2=O
• InChI: InChI=1S/C21H19BrO6/c1-11-16(27-12(2)21(24)26-4)8-6-15-19(23)18(28-20(11)15)10-13-9-14(22)5-7-17(13)25-3/h5-10,12H,1-4H3/b18-10-
• InChIKey: NSFLCCJRZWXWRT-ZDLGFXPLSA-N
• XLogP: 4.32
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.28
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
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 methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?

The IUPAC name of methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 110275118) is methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

What is the SMILES notation for methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?

The canonical SMILES for methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate is COC(=O)C(C)Oc1ccc2c(c1C)O/C(=C\c1cc(Br)ccc1OC)C2=O.

What is the InChIKey of methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?

The InChIKey is NSFLCCJRZWXWRT-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H19BrO6/c1-11-16(27-12(2)21(24)26-4)8-6-15-19(23)18(28-20(11)15)10-13-9-14(22)5-7-17(13)25-3/h5-10,12H,1-4H3/b18-10-.

What are the key properties of methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?

methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 447.28 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 110275118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).