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

C23H22N4O4 — CID 42585548

IUPAC[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)cc4)c3C)c(C)o2)cc1
InChIInChI=1S/C23H22N4O4/c1-14-5-9-18(10-6-14)27-15(2)21(25-26-27)23(28)30-13-20-16(3)31-22(24-20)17-7-11-19(29-4)12-8-17/h5-12H,13H2,1-4H3
InChIKeyIDLLMKGYPGFVEY-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.21
Rot. Bonds6

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

[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate (PubChem CID 42585548) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
PubChem CID42585548
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)cc4)c3C)c(C)o2)cc1
InChIInChI=1S/C23H22N4O4/c1-14-5-9-18(10-6-14)27-15(2)21(25-26-27)23(28)30-13-20-16(3)31-22(24-20)17-7-11-19(29-4)12-8-17/h5-12H,13H2,1-4H3
InChIKeyIDLLMKGYPGFVEY-UHFFFAOYSA-N
XLogP4.21
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate (CID 42585548) is [2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate is COc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)cc4)c3C)c(C)o2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate?
The InChIKey is IDLLMKGYPGFVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14-5-9-18(10-6-14)27-15(2)21(25-26-27)23(28)30-13-20-16(3)31-22(24-20)17-7-11-19(29-4)12-8-17/h5-12H,13H2,1-4H3.
What are the key properties of [2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate?
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 42585548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).