3-bromo-4-(3-ethoxyphenoxy)benzaldehyde

C15H13BrO3 — CID 114062278

IUPAC3-bromo-4-(3-ethoxyphenoxy)benzaldehyde
SMILESCCOc1cccc(Oc2ccc(C=O)cc2Br)c1
InChIInChI=1S/C15H13BrO3/c1-2-18-12-4-3-5-13(9-12)19-15-7-6-11(10-17)8-14(15)16/h3-10H,2H2,1H3
InChIKeyDWPUHPHNZIOEOJ-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.45
Rot. Bonds5

About 3-bromo-4-(3-ethoxyphenoxy)benzaldehyde

3-bromo-4-(3-ethoxyphenoxy)benzaldehyde (PubChem CID 114062278) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-bromo-4-(3-ethoxyphenoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(3-ethoxyphenoxy)benzaldehyde
PubChem CID114062278
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name3-bromo-4-(3-ethoxyphenoxy)benzaldehyde
SMILESCCOc1cccc(Oc2ccc(C=O)cc2Br)c1
InChIInChI=1S/C15H13BrO3/c1-2-18-12-4-3-5-13(9-12)19-15-7-6-11(10-17)8-14(15)16/h3-10H,2H2,1H3
InChIKeyDWPUHPHNZIOEOJ-UHFFFAOYSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(3-ethoxyphenoxy)benzaldehyde
CID 114844906
4-ethoxy-3-ethylbenzaldehyde
CID 53410104
4-(3-ethoxyphenyl)-3-methylbenzaldehyde
CID 81448039
4-(2-bromo-4-ethoxyphenoxy)aniline
CID 22688226
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
4-(3-bromophenoxy)-3-chlorobenzaldehyde
CID 81152635
3-chloro-4-(3-chlorophenoxy)benzaldehyde
CID 81152636
3-(3-methoxyphenoxy)-4-methylbenzaldehyde
CID 105405411
2-(2-bromo-4-formylphenoxy)-N,N-dimethylacetamide
CID 60623792
4-(3-chlorophenoxy)-3-methoxybenzaldehyde
CID 141471481
4-bromo-2-(3-ethoxyphenoxy)benzoic acid
CID 62335777
5-amino-2-(3-ethoxyphenoxy)benzoic acid
CID 62338276

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-ethoxyphenoxy)benzaldehyde?
The IUPAC name of 3-bromo-4-(3-ethoxyphenoxy)benzaldehyde (CID 114062278) is 3-bromo-4-(3-ethoxyphenoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-4-(3-ethoxyphenoxy)benzaldehyde?
The canonical SMILES for 3-bromo-4-(3-ethoxyphenoxy)benzaldehyde is CCOc1cccc(Oc2ccc(C=O)cc2Br)c1.
What is the InChIKey of 3-bromo-4-(3-ethoxyphenoxy)benzaldehyde?
The InChIKey is DWPUHPHNZIOEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-2-18-12-4-3-5-13(9-12)19-15-7-6-11(10-17)8-14(15)16/h3-10H,2H2,1H3.
What are the key properties of 3-bromo-4-(3-ethoxyphenoxy)benzaldehyde?
3-bromo-4-(3-ethoxyphenoxy)benzaldehyde has a molecular weight of 321.17 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-ethoxyphenoxy)benzaldehyde is sourced from PubChem (CID 114062278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).