dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate

C16H17NO5 — CID 849719

IUPACdimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1onc(-c2c(C)cc(C)cc2C)c1C(=O)OC
InChIInChI=1S/C16H17NO5/c1-8-6-9(2)11(10(3)7-8)13-12(15(18)20-4)14(22-17-13)16(19)21-5/h6-7H,1-5H3
InChIKeyAVSWJPIWPYWBHW-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.84
Rot. Bonds3

About dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate

dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate (PubChem CID 849719) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate
PubChem CID849719
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namedimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1onc(-c2c(C)cc(C)cc2C)c1C(=O)OC
InChIInChI=1S/C16H17NO5/c1-8-6-9(2)11(10(3)7-8)13-12(15(18)20-4)14(22-17-13)16(19)21-5/h6-7H,1-5H3
InChIKeyAVSWJPIWPYWBHW-UHFFFAOYSA-N
XLogP2.84
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate (CID 849719) is dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate is COC(=O)c1onc(-c2c(C)cc(C)cc2C)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is AVSWJPIWPYWBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-8-6-9(2)11(10(3)7-8)13-12(15(18)20-4)14(22-17-13)16(19)21-5/h6-7H,1-5H3.
What are the key properties of dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate?
dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 303.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 849719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).