[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate

C25H13BrClFO5 — CID 95398395

About [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate

[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate (PubChem CID 95398395) has the molecular formula C25H13BrClFO5 and a molecular weight of 527.73 g/mol. Its IUPAC name is [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
• PubChem CID: 95398395
• Molecular Formula: C25H13BrClFO5
• Molecular Weight: 527.73 g/mol
• Exact Mass: 525.96
• IUPAC Name: [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
• SMILES: Cc1cc(OC(=O)c2cc3cc(Br)ccc3o2)cc2c1C(=O)/C(=C/c1c(F)cccc1Cl)O2
• InChI: InChI=1S/C25H13BrClFO5/c1-12-7-15(31-25(30)22-9-13-8-14(26)5-6-19(13)32-22)10-20-23(12)24(29)21(33-20)11-16-17(27)3-2-4-18(16)28/h2-11H,1H3/b21-11-
• InChIKey: JPJQLKAYXXXJMR-NHDPSOOVSA-N
• XLogP: 7.13
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?

The IUPAC name of [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate (CID 95398395) is [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate.

What is the SMILES notation for [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?

The canonical SMILES for [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate is Cc1cc(OC(=O)c2cc3cc(Br)ccc3o2)cc2c1C(=O)/C(=C/c1c(F)cccc1Cl)O2.

What is the InChIKey of [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?

The InChIKey is JPJQLKAYXXXJMR-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H13BrClFO5/c1-12-7-15(31-25(30)22-9-13-8-14(26)5-6-19(13)32-22)10-20-23(12)24(29)21(33-20)11-16-17(27)3-2-4-18(16)28/h2-11H,1H3/b21-11-.

What are the key properties of [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?

[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate has a molecular weight of 527.73 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 95398395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).