5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde

C17H17BrO3 — CID 20993241

IUPAC5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde
SMILESCc1cccc(C)c1OCCOc1ccc(Br)cc1C=O
InChIInChI=1S/C17H17BrO3/c1-12-4-3-5-13(2)17(12)21-9-8-20-16-7-6-15(18)10-14(16)11-19/h3-7,10-11H,8-9H2,1-2H3
InChIKeyAIFBHSCKVTXDKK-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.34
Rot. Bonds6

About 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde

5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde (PubChem CID 20993241) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde
PubChem CID20993241
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde
SMILESCc1cccc(C)c1OCCOc1ccc(Br)cc1C=O
InChIInChI=1S/C17H17BrO3/c1-12-4-3-5-13(2)17(12)21-9-8-20-16-7-6-15(18)10-14(16)11-19/h3-7,10-11H,8-9H2,1-2H3
InChIKeyAIFBHSCKVTXDKK-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.34
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

5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 22683877
5-bromo-2-[(2-methylphenyl)methoxy]benzaldehyde
CID 2063319
2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde
CID 115955560
4-bromo-2-(2,6-dimethylphenoxy)benzaldehyde
CID 43364688
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
5-bromo-2-(3-fluoropropoxy)benzaldehyde
CID 81106104
5-bromo-2-[(3,4-dimethylphenyl)methoxy]benzaldehyde
CID 50888934
5-bromo-2-pent-3-ynoxybenzaldehyde
CID 104744018
5-bromo-2-[2-(4-chlorophenoxy)ethoxy]benzaldehyde
CID 20988193
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222273
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde?
The IUPAC name of 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde (CID 20993241) is 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde is Cc1cccc(C)c1OCCOc1ccc(Br)cc1C=O.
What is the InChIKey of 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde?
The InChIKey is AIFBHSCKVTXDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-12-4-3-5-13(2)17(12)21-9-8-20-16-7-6-15(18)10-14(16)11-19/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde?
5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde has a molecular weight of 349.22 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 20993241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).