methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate

C23H30Br2O8 — CID 15625178

About methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate

methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate (PubChem CID 15625178) has the molecular formula C23H30Br2O8 and a molecular weight of 594.29 g/mol. Its IUPAC name is methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate
• PubChem CID: 15625178
• Molecular Formula: C23H30Br2O8
• Molecular Weight: 594.29 g/mol
• Exact Mass: 592.03
• IUPAC Name: methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate
• SMILES: COCCOCOc1c(CC2C(Br)(Br)C2(C)CCC(=O)OC)c(OC)c(C)c2c1C(=O)OC2
• InChI: InChI=1S/C23H30Br2O8/c1-13-15-11-32-21(27)18(15)20(33-12-31-9-8-28-3)14(19(13)30-5)10-16-22(2,23(16,24)25)7-6-17(26)29-4/h16H,6-12H2,1-5H3
• InChIKey: PTFSIZCGBWRCNV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.29
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate?

The IUPAC name of methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate (CID 15625178) is methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate.

What is the SMILES notation for methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate?

The canonical SMILES for methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate is COCCOCOc1c(CC2C(Br)(Br)C2(C)CCC(=O)OC)c(OC)c(C)c2c1C(=O)OC2.

What is the InChIKey of methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate?

The InChIKey is PTFSIZCGBWRCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Br2O8/c1-13-15-11-32-21(27)18(15)20(33-12-31-9-8-28-3)14(19(13)30-5)10-16-22(2,23(16,24)25)7-6-17(26)29-4/h16H,6-12H2,1-5H3.

What are the key properties of methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate?

methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate has a molecular weight of 594.29 g/mol, XLogP of 4.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2,2-dibromo-3-[[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]methyl]-1-methylcyclopropyl]propanoate is sourced from PubChem (CID 15625178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).