[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

C28H22O6 — CID 6198958

About [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 6198958) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
• PubChem CID: 6198958
• Molecular Formula: C28H22O6
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.14
• IUPAC Name: [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
• SMILES: CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3cccc(C)c3)C4=O)c2c1
• InChI: InChI=1S/C28H22O6/c1-4-31-19-9-11-23-22(14-19)26(17(3)32-23)28(30)33-20-8-10-21-24(15-20)34-25(27(21)29)13-18-7-5-6-16(2)12-18/h5-15H,4H2,1-3H3/b25-13-
• InChIKey: DBLLXCUAHBBJEZ-MXAYSNPKSA-N
• XLogP: 6.28
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

The IUPAC name of [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (CID 6198958) is [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

The canonical SMILES for [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3cccc(C)c3)C4=O)c2c1.

What is the InChIKey of [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

The InChIKey is DBLLXCUAHBBJEZ-MXAYSNPKSA-N. The full InChI is InChI=1S/C28H22O6/c1-4-31-19-9-11-23-22(14-19)26(17(3)32-23)28(30)33-20-8-10-21-24(15-20)34-25(27(21)29)13-18-7-5-6-16(2)12-18/h5-15H,4H2,1-3H3/b25-13-.

What are the key properties of [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 454.48 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6198958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).