3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C14H18BBrO4 — CID 166595163

IUPAC3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCOc1c(Br)cc(C=O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BBrO4/c1-13(2)14(3,4)20-15(19-13)10-6-9(8-17)7-11(16)12(10)18-5/h6-8H,1-5H3
InChIKeyQDAAPNHFBIFZMD-UHFFFAOYSA-N
MW341.01 g/mol
LogP2.57
Rot. Bonds3

About 3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 166595163) has the molecular formula C14H18BBrO4 and a molecular weight of 341.01 g/mol. Its IUPAC name is 3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID166595163
Molecular FormulaC14H18BBrO4
Molecular Weight341.01 g/mol
Exact Mass340.05
IUPAC Name3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCOc1c(Br)cc(C=O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BBrO4/c1-13(2)14(3,4)20-15(19-13)10-6-9(8-17)7-11(16)12(10)18-5/h6-8H,1-5H3
InChIKeyQDAAPNHFBIFZMD-UHFFFAOYSA-N
XLogP2.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.01
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde
CID 167741454
3-bromo-4-methoxy-5-sulfanylbenzaldehyde
CID 59243969
2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157298277
3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde
CID 91902685
2,3-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 127263682
3,5-dibromo-4-(4-methoxyphenoxy)benzaldehyde
CID 86660065
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157476819
2-(4-methoxy-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11288475
3-bromo-5-cyclopentyl-4-methoxybenzaldehyde
CID 117454995
methyl (2S)-3-[3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 150274719
2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987118

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 166595163) is 3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is COc1c(Br)cc(C=O)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is QDAAPNHFBIFZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BBrO4/c1-13(2)14(3,4)20-15(19-13)10-6-9(8-17)7-11(16)12(10)18-5/h6-8H,1-5H3.
What are the key properties of 3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 341.01 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 166595163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).