[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate

C27H19BrO7 — CID 95398498

About [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate

[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate (PubChem CID 95398498) has the molecular formula C27H19BrO7 and a molecular weight of 535.35 g/mol. Its IUPAC name is [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
• PubChem CID: 95398498
• Molecular Formula: C27H19BrO7
• Molecular Weight: 535.35 g/mol
• Exact Mass: 534.03
• IUPAC Name: [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
• SMILES: COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3cc4cccc(OC)c4o3)cc(C)c2C1=O
• InChI: InChI=1S/C27H19BrO7/c1-14-9-18(33-27(30)23-11-15-5-4-6-20(32-3)26(15)35-23)13-21-24(14)25(29)22(34-21)12-16-10-17(28)7-8-19(16)31-2/h4-13H,1-3H3/b22-12-
• InChIKey: UAHPFJYHNYCVEO-UUYOSTAYSA-N
• XLogP: 6.36
• TPSA: 84.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.35
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate?

The IUPAC name of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate (CID 95398498) is [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate.

What is the SMILES notation for [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate?

The canonical SMILES for [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate is COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3cc4cccc(OC)c4o3)cc(C)c2C1=O.

What is the InChIKey of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate?

The InChIKey is UAHPFJYHNYCVEO-UUYOSTAYSA-N. The full InChI is InChI=1S/C27H19BrO7/c1-14-9-18(33-27(30)23-11-15-5-4-6-20(32-3)26(15)35-23)13-21-24(14)25(29)22(34-21)12-16-10-17(28)7-8-19(16)31-2/h4-13H,1-3H3/b22-12-.

What are the key properties of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate?

[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate has a molecular weight of 535.35 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 95398498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).