[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

C31H19ClO6 — CID 3392861

About [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 3392861) has the molecular formula C31H19ClO6 and a molecular weight of 522.94 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 3392861
• Molecular Formula: C31H19ClO6
• Molecular Weight: 522.94 g/mol
• Exact Mass: 522.09
• IUPAC Name: [2-[(4-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(=Cc3ccc(Cl)cc3)C4=O)c2c1
• InChI: InChI=1S/C31H19ClO6/c1-35-21-12-14-25-24(16-21)28(30(38-25)19-5-3-2-4-6-19)31(34)36-22-11-13-23-26(17-22)37-27(29(23)33)15-18-7-9-20(32)10-8-18/h2-17H,1H3
• InChIKey: NHEMVQRGGZHISL-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-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 3392861) is [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

The canonical SMILES for [2-[(4-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(=Cc3ccc(Cl)cc3)C4=O)c2c1.

What is the InChIKey of [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

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

What are the key properties of [2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

[2-[(4-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-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 3392861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).