[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

C35H28O6 — CID 3493179

About [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (PubChem CID 3493179) has the molecular formula C35H28O6 and a molecular weight of 544.60 g/mol. Its IUPAC name is [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• PubChem CID: 3493179
• Molecular Formula: C35H28O6
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.19
• IUPAC Name: [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• SMILES: Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc2c(c1)OC(=Cc1ccc(C(C)C)cc1)C2=O
• InChI: InChI=1S/C35H28O6/c1-21(2)25-11-9-23(10-12-25)17-32-34(36)28-15-13-27(19-31(28)41-32)40-35(37)33-22(3)39-30-16-14-26(18-29(30)33)38-20-24-7-5-4-6-8-24/h4-19,21H,20H2,1-3H3
• InChIKey: LGPPIFVVBVMZED-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	8.28
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 [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The IUPAC name of [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (CID 3493179) is [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

What is the SMILES notation for [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The canonical SMILES for [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc2c(c1)OC(=Cc1ccc(C(C)C)cc1)C2=O.

What is the InChIKey of [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The InChIKey is LGPPIFVVBVMZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O6/c1-21(2)25-11-9-23(10-12-25)17-32-34(36)28-15-13-27(19-31(28)41-32)40-35(37)33-22(3)39-30-16-14-26(18-29(30)33)38-20-24-7-5-4-6-8-24/h4-19,21H,20H2,1-3H3.

What are the key properties of [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate has a molecular weight of 544.60 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 3493179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).