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

C24H23BrN4O5 — CID 50742819

IUPAC[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(Br)c(C)c4)c3C)c(C)o2)c(OC)c1
InChIInChI=1S/C24H23BrN4O5/c1-13-10-16(6-9-19(13)25)29-14(2)22(27-28-29)24(30)33-12-20-15(3)34-23(26-20)18-8-7-17(31-4)11-21(18)32-5/h6-11H,12H2,1-5H3
InChIKeyLJRVZNHJPXAFDG-UHFFFAOYSA-N
MW527.38 g/mol
LogP4.98
Rot. Bonds7

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

[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 50742819) has the molecular formula C24H23BrN4O5 and a molecular weight of 527.38 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID50742819
Molecular FormulaC24H23BrN4O5
Molecular Weight527.38 g/mol
Exact Mass526.09
IUPAC Name[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(Br)c(C)c4)c3C)c(C)o2)c(OC)c1
InChIInChI=1S/C24H23BrN4O5/c1-13-10-16(6-9-19(13)25)29-14(2)22(27-28-29)24(30)33-12-20-15(3)34-23(26-20)18-8-7-17(31-4)11-21(18)32-5/h6-11H,12H2,1-5H3
InChIKeyLJRVZNHJPXAFDG-UHFFFAOYSA-N
XLogP4.98
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.38
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 50763787
[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 27543120
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 42585548
[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 50763867
[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 27372730
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585707
N-(4-bromo-3-methylphenyl)-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide
CID 53089105
[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-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 42585539
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 42585457
[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50763839
[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 50763825

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate (CID 50742819) is [2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate is COc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(Br)c(C)c4)c3C)c(C)o2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is LJRVZNHJPXAFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O5/c1-13-10-16(6-9-19(13)25)29-14(2)22(27-28-29)24(30)33-12-20-15(3)34-23(26-20)18-8-7-17(31-4)11-21(18)32-5/h6-11H,12H2,1-5H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate?
[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 527.38 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 50742819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).