methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C24H30BBrO8 — CID 167634515

About methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 167634515) has the molecular formula C24H30BBrO8 and a molecular weight of 537.21 g/mol. Its IUPAC name is methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

• Compound Name: methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• PubChem CID: 167634515
• Molecular Formula: C24H30BBrO8
• Molecular Weight: 537.21 g/mol
• Exact Mass: 536.12
• IUPAC Name: methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• SMILES: COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC.COC(=O)c1ccc(Br)cc1OC
• InChI: InChI=1S/C15H21BO5.C9H9BrO3/c1-14(2)15(3,4)21-16(20-14)10-7-8-11(13(17)19-6)12(9-10)18-5;1-12-8-5-6(10)3-4-7(8)9(11)13-2/h7-9H,1-6H3;3-5H,1-2H3
• InChIKey: OGXSKCGZIQRIEK-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.21
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The IUPAC name of methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 167634515) is methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

What is the SMILES notation for methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The canonical SMILES for methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC.COC(=O)c1ccc(Br)cc1OC.

What is the InChIKey of methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is OGXSKCGZIQRIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO5.C9H9BrO3/c1-14(2)15(3,4)21-16(20-14)10-7-8-11(13(17)19-6)12(9-10)18-5;1-12-8-5-6(10)3-4-7(8)9(11)13-2/h7-9H,1-6H3;3-5H,1-2H3.

What are the key properties of methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 537.21 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 167634515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).