[2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

C21H19NO4 — CID 2648615

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2c(-c3ccccc3)noc2C)c1
InChIInChI=1S/C21H19NO4/c1-13-9-10-14(2)17(11-13)18(23)12-25-21(24)19-15(3)26-22-20(19)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3
InChIKeyOLMJTDGSRPVXPR-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.31
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 2648615) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID2648615
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2c(-c3ccccc3)noc2C)c1
InChIInChI=1S/C21H19NO4/c1-13-9-10-14(2)17(11-13)18(23)12-25-21(24)19-15(3)26-22-20(19)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3
InChIKeyOLMJTDGSRPVXPR-UHFFFAOYSA-N
XLogP4.31
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-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

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 2648615) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2c(-c3ccccc3)noc2C)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is OLMJTDGSRPVXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13-9-10-14(2)17(11-13)18(23)12-25-21(24)19-15(3)26-22-20(19)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2648615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).