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

C30H20O7 — CID 4861096

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

[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 4861096) has the molecular formula C30H20O7 and a molecular weight of 492.48 g/mol. Its IUPAC name is [2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 4861096
• Molecular Formula: C30H20O7
• Molecular Weight: 492.48 g/mol
• Exact Mass: 492.12
• IUPAC Name: [2-[(5-methylfuran-2-yl)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(C)o3)C4=O)c2c1
• InChI: InChI=1S/C30H20O7/c1-17-8-9-20(34-17)16-26-28(31)22-12-10-21(15-25(22)36-26)35-30(32)27-23-14-19(33-2)11-13-24(23)37-29(27)18-6-4-3-5-7-18/h3-16H,1-2H3
• InChIKey: NBBKNYCBUXMHLS-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 88.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.48
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'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-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 4861096) is [2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

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

The canonical SMILES for [2-[(5-methylfuran-2-yl)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(C)o3)C4=O)c2c1.

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

The InChIKey is NBBKNYCBUXMHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O7/c1-17-8-9-20(34-17)16-26-28(31)22-12-10-21(15-25(22)36-26)35-30(32)27-23-14-19(33-2)11-13-24(23)37-29(27)18-6-4-3-5-7-18/h3-16H,1-2H3.

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

[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 492.48 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4861096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).