3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde

C18H19BrO4 — CID 20985728

IUPAC3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OCCOc1cccc(C)c1C
InChIInChI=1S/C18H19BrO4/c1-12-5-4-6-16(13(12)2)22-7-8-23-18-15(19)9-14(11-20)10-17(18)21-3/h4-6,9-11H,7-8H2,1-3H3
InChIKeyXXNFDFIXGMJKGR-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.34
Rot. Bonds7

About 3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde

3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde (PubChem CID 20985728) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde
PubChem CID20985728
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OCCOc1cccc(C)c1C
InChIInChI=1S/C18H19BrO4/c1-12-5-4-6-16(13(12)2)22-7-8-23-18-15(19)9-14(11-20)10-17(18)21-3/h4-6,9-11H,7-8H2,1-3H3
InChIKeyXXNFDFIXGMJKGR-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'}

Analyze 3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
2-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20985626
3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde
CID 2219723
3-(2,3-dimethylphenoxy)-4-ethoxy-5-methoxybenzaldehyde
CID 7138980
3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 5123930
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 1008844
3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700117
5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 22683877
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
CID 28690182
4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282859
3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
CID 60886226

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde?
The IUPAC name of 3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde (CID 20985728) is 3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde.
What is the SMILES notation for 3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde?
The canonical SMILES for 3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde is COc1cc(C=O)cc(Br)c1OCCOc1cccc(C)c1C.
What is the InChIKey of 3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde?
The InChIKey is XXNFDFIXGMJKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-12-5-4-6-16(13(12)2)22-7-8-23-18-15(19)9-14(11-20)10-17(18)21-3/h4-6,9-11H,7-8H2,1-3H3.
What are the key properties of 3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde?
3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-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 3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde is sourced from PubChem (CID 20985728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).