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

C32H21ClO6 — CID 6316143

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

[(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 6316143) has the molecular formula C32H21ClO6 and a molecular weight of 536.97 g/mol. Its IUPAC name is [(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 6316143
• Molecular Formula: C32H21ClO6
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.10
• IUPAC Name: [(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• SMILES: CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccccc3Cl)C4=O)c2c1
• InChI: InChI=1S/C32H21ClO6/c1-2-36-21-13-15-26-24(17-21)29(31(39-26)19-8-4-3-5-9-19)32(35)37-22-12-14-23-27(18-22)38-28(30(23)34)16-20-10-6-7-11-25(20)33/h3-18H,2H2,1H3/b28-16-
• InChIKey: LJKZUJUECAGOPK-NTFVMDSBSA-N
• XLogP: 7.99
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	7.99
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-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 6316143) is [(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

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

The canonical SMILES for [(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccccc3Cl)C4=O)c2c1.

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

The InChIKey is LJKZUJUECAGOPK-NTFVMDSBSA-N. The full InChI is InChI=1S/C32H21ClO6/c1-2-36-21-13-15-26-24(17-21)29(31(39-26)19-8-4-3-5-9-19)32(35)37-22-12-14-23-27(18-22)38-28(30(23)34)16-20-10-6-7-11-25(20)33/h3-18H,2H2,1H3/b28-16-.

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

[(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 536.97 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6316143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).