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

C31H19ClO6 — CID 5265177

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

[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 5265177) has the molecular formula C31H19ClO6 and a molecular weight of 522.94 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 5265177
• Molecular Formula: C31H19ClO6
• Molecular Weight: 522.94 g/mol
• Exact Mass: 522.09
• IUPAC Name: [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• SMILES: COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)OC(=Cc3ccccc3Cl)C4=O)c2c1
• InChI: InChI=1S/C31H19ClO6/c1-35-20-12-14-25-23(16-20)28(30(38-25)18-7-3-2-4-8-18)31(34)36-21-11-13-22-26(17-21)37-27(29(22)33)15-19-9-5-6-10-24(19)32/h2-17H,1H3
• InChIKey: CGVBKXGBXCLQDV-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.94
LogP ≤ 5	7.60
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 [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 5265177) is [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

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

The canonical SMILES for [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)OC(=Cc3ccccc3Cl)C4=O)c2c1.

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

The InChIKey is CGVBKXGBXCLQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClO6/c1-35-20-12-14-25-23(16-20)28(30(38-25)18-7-3-2-4-8-18)31(34)36-21-11-13-22-26(17-21)37-27(29(22)33)15-19-9-5-6-10-24(19)32/h2-17H,1H3.

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

[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 522.94 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 5265177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).