[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate

C23H21BrN4O5 — CID 50763867

IUPAC[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)c3nnn(-c4ccc(Br)cc4)c3C)c(C)o2)c1OC
InChIInChI=1S/C23H21BrN4O5/c1-13-20(26-27-28(13)16-10-8-15(24)9-11-16)23(29)32-12-18-14(2)33-22(25-18)17-6-5-7-19(30-3)21(17)31-4/h5-11H,12H2,1-4H3
InChIKeyOKKUSKSJMNDZTQ-UHFFFAOYSA-N
MW513.35 g/mol
LogP4.68
Rot. Bonds7

About [2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate

[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 50763867) has the molecular formula C23H21BrN4O5 and a molecular weight of 513.35 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
PubChem CID50763867
Molecular FormulaC23H21BrN4O5
Molecular Weight513.35 g/mol
Exact Mass512.07
IUPAC Name[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)c3nnn(-c4ccc(Br)cc4)c3C)c(C)o2)c1OC
InChIInChI=1S/C23H21BrN4O5/c1-13-20(26-27-28(13)16-10-8-15(24)9-11-16)23(29)32-12-18-14(2)33-22(25-18)17-6-5-7-19(30-3)21(17)31-4/h5-11H,12H2,1-4H3
InChIKeyOKKUSKSJMNDZTQ-UHFFFAOYSA-N
XLogP4.68
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate 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

[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 27372730
[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585708
[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 27543120
[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50763839
[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742819
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 42585539
[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 50763787
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 42585548
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585707
[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 50763825
[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 27374068
[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 27371718

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate (CID 50763867) is [2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate is COc1cccc(-c2nc(COC(=O)c3nnn(-c4ccc(Br)cc4)c3C)c(C)o2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is OKKUSKSJMNDZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O5/c1-13-20(26-27-28(13)16-10-8-15(24)9-11-16)23(29)32-12-18-14(2)33-22(25-18)17-6-5-7-19(30-3)21(17)31-4/h5-11H,12H2,1-4H3.
What are the key properties of [2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate?
[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 513.35 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 50763867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).