5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde

C18H15BrN2O5 — CID 16595328

IUPAC5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
SMILESCOc1ccc(-c2noc(COc3ccc(Br)cc3C=O)n2)c(OC)c1
InChIInChI=1S/C18H15BrN2O5/c1-23-13-4-5-14(16(8-13)24-2)18-20-17(26-21-18)10-25-15-6-3-12(19)7-11(15)9-22/h3-9H,10H2,1-2H3
InChIKeyCVRYMLMQLITZBB-UHFFFAOYSA-N
MW419.23 g/mol
LogP3.91
Rot. Bonds7

About 5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde

5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde (PubChem CID 16595328) has the molecular formula C18H15BrN2O5 and a molecular weight of 419.23 g/mol. Its IUPAC name is 5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
PubChem CID16595328
Molecular FormulaC18H15BrN2O5
Molecular Weight419.23 g/mol
Exact Mass418.02
IUPAC Name5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
SMILESCOc1ccc(-c2noc(COc3ccc(Br)cc3C=O)n2)c(OC)c1
InChIInChI=1S/C18H15BrN2O5/c1-23-13-4-5-14(16(8-13)24-2)18-20-17(26-21-18)10-25-15-6-3-12(19)7-11(15)9-22/h3-9H,10H2,1-2H3
InChIKeyCVRYMLMQLITZBB-UHFFFAOYSA-N
XLogP3.91
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde 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

5-methoxy-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 24670741
5-bromo-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 16595326
3-(2,4-dimethoxyphenyl)-5-[(2-ethoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 9353480
3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 9355323
3-(2,4-dimethoxyphenyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 9355901
5-[(4-methoxy-2-nitrophenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9354278
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 55393507
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55390112
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-tert-butylbenzoate
CID 55390781
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 16563810
5-but-2-en-2-yl-3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 91941431
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methylethanamine
CID 75526119

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
The IUPAC name of 5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde (CID 16595328) is 5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde.
What is the SMILES notation for 5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
The canonical SMILES for 5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde is COc1ccc(-c2noc(COc3ccc(Br)cc3C=O)n2)c(OC)c1.
What is the InChIKey of 5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
The InChIKey is CVRYMLMQLITZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5/c1-23-13-4-5-14(16(8-13)24-2)18-20-17(26-21-18)10-25-15-6-3-12(19)7-11(15)9-22/h3-9H,10H2,1-2H3.
What are the key properties of 5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde has a molecular weight of 419.23 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde is sourced from PubChem (CID 16595328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).