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

C24H23FN4O6 — CID 42585708

IUPAC[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1cc(-c2nc(COC(=O)c3nnn(-c4ccc(F)cc4)c3C)c(C)o2)cc(OC)c1OC
InChIInChI=1S/C24H23FN4O6/c1-13-21(27-28-29(13)17-8-6-16(25)7-9-17)24(30)34-12-18-14(2)35-23(26-18)15-10-19(31-3)22(33-5)20(11-15)32-4/h6-11H,12H2,1-5H3
InChIKeyOKFNRKGSFGXCCL-UHFFFAOYSA-N
MW482.47 g/mol
LogP4.06
Rot. Bonds8

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

[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 42585708) has the molecular formula C24H23FN4O6 and a molecular weight of 482.47 g/mol. Its IUPAC name is [5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID42585708
Molecular FormulaC24H23FN4O6
Molecular Weight482.47 g/mol
Exact Mass482.16
IUPAC Name[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1cc(-c2nc(COC(=O)c3nnn(-c4ccc(F)cc4)c3C)c(C)o2)cc(OC)c1OC
InChIInChI=1S/C24H23FN4O6/c1-13-21(27-28-29(13)17-8-6-16(25)7-9-17)24(30)34-12-18-14(2)35-23(26-18)15-10-19(31-3)22(33-5)20(11-15)32-4/h6-11H,12H2,1-5H3
InChIKeyOKFNRKGSFGXCCL-UHFFFAOYSA-N
XLogP4.06
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585707
[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-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 27372730
[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 50763867
[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-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 27543120
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 42585457
[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 27371718
[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742819

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate (CID 42585708) is [5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate is COc1cc(-c2nc(COC(=O)c3nnn(-c4ccc(F)cc4)c3C)c(C)o2)cc(OC)c1OC.
What is the InChIKey of [5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is OKFNRKGSFGXCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O6/c1-13-21(27-28-29(13)17-8-6-16(25)7-9-17)24(30)34-12-18-14(2)35-23(26-18)15-10-19(31-3)22(33-5)20(11-15)32-4/h6-11H,12H2,1-5H3.
What are the key properties of [5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate?
[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 482.47 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 42585708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).