2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C24H30BBrO8 — CID 157298277

About 2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 157298277) has the molecular formula C24H30BBrO8 and a molecular weight of 537.21 g/mol. Its IUPAC name is 2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

• Compound Name: 2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• PubChem CID: 157298277
• Molecular Formula: C24H30BBrO8
• Molecular Weight: 537.21 g/mol
• Exact Mass: 536.12
• IUPAC Name: 2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• SMILES: COc1cc(Br)c(C=O)c(OC)c1.COc1cc(OC)c(C=O)c(B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C15H21BO5.C9H9BrO3/c1-14(2)15(3,4)21-16(20-14)12-7-10(18-5)8-13(19-6)11(12)9-17;1-12-6-3-8(10)7(5-11)9(4-6)13-2/h7-9H,1-6H3;3-5H,1-2H3
• InChIKey: BBPBIEHDUFHZGG-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.21
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?

The IUPAC name of 2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 157298277) is 2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

What is the SMILES notation for 2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?

The canonical SMILES for 2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is COc1cc(Br)c(C=O)c(OC)c1.COc1cc(OC)c(C=O)c(B2OC(C)(C)C(C)(C)O2)c1.

What is the InChIKey of 2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?

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

What are the key properties of 2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?

2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 537.21 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 157298277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).