methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate

C16H16N2O3 — CID 114370790

IUPACmethyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(-c2ccc(C#N)cc2)nc1C(C)(C)C
InChIInChI=1S/C16H16N2O3/c1-16(2,3)13-12(15(19)20-4)21-14(18-13)11-7-5-10(9-17)6-8-11/h5-8H,1-4H3
InChIKeyYNDBMTTUXDWKQD-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.30
Rot. Bonds2

About methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate

methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate (PubChem CID 114370790) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate
PubChem CID114370790
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Namemethyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(-c2ccc(C#N)cc2)nc1C(C)(C)C
InChIInChI=1S/C16H16N2O3/c1-16(2,3)13-12(15(19)20-4)21-14(18-13)11-7-5-10(9-17)6-8-11/h5-8H,1-4H3
InChIKeyYNDBMTTUXDWKQD-UHFFFAOYSA-N
XLogP3.30
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-tert-butyl-2-(3-chlorophenyl)-1,3-oxazole-5-carboxylate
CID 114371007
methyl 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370795
2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 58610248
methyl 4-tert-butyl-2-(2,5-dimethylphenyl)-1,3-oxazole-5-carboxylate
CID 114370843
methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate
CID 114370800
methyl 4-tert-butyl-2-(2,5-dimethylfuran-3-yl)-1,3-oxazole-5-carboxylate
CID 114370876
methyl 4-tert-butyl-2-(3-methoxythiophen-2-yl)-1,3-oxazole-5-carboxylate
CID 114370887
methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate
CID 106864476
dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953674
methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate
CID 11149502
methyl 5-(4-cyanophenyl)furan-3-carboxylate
CID 90487672
methyl 2-(4-ethoxyphenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371286

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate (CID 114370790) is methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate is COC(=O)c1oc(-c2ccc(C#N)cc2)nc1C(C)(C)C.
What is the InChIKey of methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate?
The InChIKey is YNDBMTTUXDWKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-16(2,3)13-12(15(19)20-4)21-14(18-13)11-7-5-10(9-17)6-8-11/h5-8H,1-4H3.
What are the key properties of methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate?
methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 114370790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).