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

C32H21BrO6 — CID 4729635

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

[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (PubChem CID 4729635) has the molecular formula C32H21BrO6 and a molecular weight of 581.42 g/mol. Its IUPAC name is [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• PubChem CID: 4729635
• Molecular Formula: C32H21BrO6
• Molecular Weight: 581.42 g/mol
• Exact Mass: 580.05
• IUPAC Name: [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• SMILES: Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(Br)c1)C2=O
• InChI: InChI=1S/C32H21BrO6/c1-19-30(26-16-23(11-13-27(26)37-19)36-18-20-6-3-2-4-7-20)32(35)38-24-10-12-25-28(17-24)39-29(31(25)34)15-21-8-5-9-22(33)14-21/h2-17H,18H2,1H3
• InChIKey: UUOALMKIOHCSSC-UHFFFAOYSA-N
• XLogP: 7.92
• 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	581.42
LogP ≤ 5	7.92
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-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The IUPAC name of [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (CID 4729635) is [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

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

The canonical SMILES for [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(Br)c1)C2=O.

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

The InChIKey is UUOALMKIOHCSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BrO6/c1-19-30(26-16-23(11-13-27(26)37-19)36-18-20-6-3-2-4-7-20)32(35)38-24-10-12-25-28(17-24)39-29(31(25)34)15-21-8-5-9-22(33)14-21/h2-17H,18H2,1H3.

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

[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate has a molecular weight of 581.42 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4729635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).