3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde

C19H21BrO3 — CID 22683798

IUPAC3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde
SMILESCC(C)(C)c1ccccc1OCCOc1ccc(C=O)cc1Br
InChIInChI=1S/C19H21BrO3/c1-19(2,3)15-6-4-5-7-17(15)22-10-11-23-18-9-8-14(13-21)12-16(18)20/h4-9,12-13H,10-11H2,1-3H3
InChIKeyMYKJNNIBJFOWLD-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.02
Rot. Bonds6

About 3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde

3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde (PubChem CID 22683798) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is 3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde
PubChem CID22683798
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde
SMILESCC(C)(C)c1ccccc1OCCOc1ccc(C=O)cc1Br
InChIInChI=1S/C19H21BrO3/c1-19(2,3)15-6-4-5-7-17(15)22-10-11-23-18-9-8-14(13-21)12-16(18)20/h4-9,12-13H,10-11H2,1-3H3
InChIKeyMYKJNNIBJFOWLD-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514041
3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222127
3-bromo-4-(4-methylpentoxy)benzaldehyde
CID 83156913
3-bromo-4-(5-phenylpentoxy)benzaldehyde
CID 87319543
2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde
CID 22685837
3-bromo-4-prop-2-ynoxybenzaldehyde
CID 2161996
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
1-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzene
CID 63458032
3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde
CID 20986486
3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 2219754
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-tert-butylphenoxy)acetamide
CID 19165700

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde?
The IUPAC name of 3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde (CID 22683798) is 3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde is CC(C)(C)c1ccccc1OCCOc1ccc(C=O)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde?
The InChIKey is MYKJNNIBJFOWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-19(2,3)15-6-4-5-7-17(15)22-10-11-23-18-9-8-14(13-21)12-16(18)20/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde?
3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde has a molecular weight of 377.28 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 22683798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).