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

C16H18ClNO3 — CID 106864476

IUPACmethyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(-c2ccc(C)cc2Cl)nc1C(C)(C)C
InChIInChI=1S/C16H18ClNO3/c1-9-6-7-10(11(17)8-9)14-18-13(16(2,3)4)12(21-14)15(19)20-5/h6-8H,1-5H3
InChIKeyBPHPJPPQODRTJV-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.39
Rot. Bonds2

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

methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate (PubChem CID 106864476) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate
PubChem CID106864476
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Namemethyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(-c2ccc(C)cc2Cl)nc1C(C)(C)C
InChIInChI=1S/C16H18ClNO3/c1-9-6-7-10(11(17)8-9)14-18-13(16(2,3)4)12(21-14)15(19)20-5/h6-8H,1-5H3
InChIKeyBPHPJPPQODRTJV-UHFFFAOYSA-N
XLogP4.39
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-tert-butyl-2-(2,5-dimethylphenyl)-1,3-oxazole-5-carboxylate
CID 114370843
methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370946
methyl 4-tert-butyl-2-(2,5-dimethylfuran-3-yl)-1,3-oxazole-5-carboxylate
CID 114370876
methyl 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370795
methyl 2-(3-bromo-5-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylate
CID 114371012
methyl 4-tert-butyl-2-(3-chlorophenyl)-1,3-oxazole-5-carboxylate
CID 114371007
4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 114372986
methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate
CID 114370800
methyl 2-(5-bromo-4-methylthiophen-2-yl)-4-tert-butyl-1,3-oxazole-5-carboxylate
CID 114370781
methyl 2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371700
methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate
CID 114370790
methyl 4-tert-butyl-2-(3-methoxythiophen-2-yl)-1,3-oxazole-5-carboxylate
CID 114370887

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate (CID 106864476) is methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate is COC(=O)c1oc(-c2ccc(C)cc2Cl)nc1C(C)(C)C.
What is the InChIKey of methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate?
The InChIKey is BPHPJPPQODRTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-9-6-7-10(11(17)8-9)14-18-13(16(2,3)4)12(21-14)15(19)20-5/h6-8H,1-5H3.
What are the key properties of methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate?
methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 106864476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).