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

C23H21ClN4O4 — CID 27543120

IUPAC[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccccc4C)oc3C)c2C)cc1Cl
InChIInChI=1S/C23H21ClN4O4/c1-13-7-5-6-8-17(13)22-25-19(15(3)32-22)12-31-23(29)21-14(2)28(27-26-21)16-9-10-20(30-4)18(24)11-16/h5-11H,12H2,1-4H3
InChIKeyLEYASHHYJYTGMA-UHFFFAOYSA-N
MW452.90 g/mol
LogP4.87
Rot. Bonds6

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

[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 27543120) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
PubChem CID27543120
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccccc4C)oc3C)c2C)cc1Cl
InChIInChI=1S/C23H21ClN4O4/c1-13-7-5-6-8-17(13)22-25-19(15(3)32-22)12-31-23(29)21-14(2)28(27-26-21)16-9-10-20(30-4)18(24)11-16/h5-11H,12H2,1-4H3
InChIKeyLEYASHHYJYTGMA-UHFFFAOYSA-N
XLogP4.87
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 50763825
[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-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 42585457
[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 50763867
[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742819
[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-ethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 50763787
[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 27374068
[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
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 42585548
[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 [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate (CID 27543120) is [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate is COc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccccc4C)oc3C)c2C)cc1Cl.
What is the InChIKey of [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is LEYASHHYJYTGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-13-7-5-6-8-17(13)22-25-19(15(3)32-22)12-31-23(29)21-14(2)28(27-26-21)16-9-10-20(30-4)18(24)11-16/h5-11H,12H2,1-4H3.
What are the key properties of [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 452.90 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 27543120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).