5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde

C18H19BrO4 — CID 22683877

IUPAC5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(Br)cc(C=O)c1OCCOc1c(C)cccc1C
InChIInChI=1S/C18H19BrO4/c1-12-5-4-6-13(2)17(12)22-7-8-23-18-14(11-20)9-15(19)10-16(18)21-3/h4-6,9-11H,7-8H2,1-3H3
InChIKeyJRFQYMAPPQXOTG-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.34
Rot. Bonds7

About 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde

5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde (PubChem CID 22683877) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
PubChem CID22683877
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(Br)cc(C=O)c1OCCOc1c(C)cccc1C
InChIInChI=1S/C18H19BrO4/c1-12-5-4-6-13(2)17(12)22-7-8-23-18-14(11-20)9-15(19)10-16(18)21-3/h4-6,9-11H,7-8H2,1-3H3
InChIKeyJRFQYMAPPQXOTG-UHFFFAOYSA-N
XLogP4.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]benzaldehyde
CID 20993241
5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 22681475
5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde
CID 20993049
5-bromo-2-ethoxy-3-methoxybenzaldehyde
CID 20994235
2-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20985626
2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde
CID 115955560
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20990983
5-chloro-3-methoxy-2-(2-phenoxyethoxy)benzaldehyde
CID 104665438
3,5-dibromo-2-[2-(4-methoxyphenoxy)ethoxy]benzaldehyde
CID 28913666
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde
CID 20985728
5-bromo-2,3-diethoxybenzaldehyde
CID 100582069

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde?
The IUPAC name of 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde (CID 22683877) is 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde is COc1cc(Br)cc(C=O)c1OCCOc1c(C)cccc1C.
What is the InChIKey of 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde?
The InChIKey is JRFQYMAPPQXOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-12-5-4-6-13(2)17(12)22-7-8-23-18-14(11-20)9-15(19)10-16(18)21-3/h4-6,9-11H,7-8H2,1-3H3.
What are the key properties of 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde?
5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde has a molecular weight of 379.25 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 22683877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).