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

C15H15Cl2NO3 — CID 114370946

IUPACmethyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(-c2ccc(Cl)c(Cl)c2)nc1C(C)(C)C
InChIInChI=1S/C15H15Cl2NO3/c1-15(2,3)12-11(14(19)20-4)21-13(18-12)8-5-6-9(16)10(17)7-8/h5-7H,1-4H3
InChIKeySUOVJVWDSNCKBG-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.73
Rot. Bonds2

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

methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate (PubChem CID 114370946) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.20 g/mol. Its IUPAC name is methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate
PubChem CID114370946
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.20 g/mol
Exact Mass327.04
IUPAC Namemethyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(-c2ccc(Cl)c(Cl)c2)nc1C(C)(C)C
InChIInChI=1S/C15H15Cl2NO3/c1-15(2,3)12-11(14(19)20-4)21-13(18-12)8-5-6-9(16)10(17)7-8/h5-7H,1-4H3
InChIKeySUOVJVWDSNCKBG-UHFFFAOYSA-N
XLogP4.73
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-tert-butyl-2-(3-chlorophenyl)-1,3-oxazole-5-carboxylate
CID 114371007
dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953675
methyl 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370795
methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate
CID 106864476
methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate
CID 114370790
2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 107995240
methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate
CID 114370800
methyl 2-(3-bromo-5-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylate
CID 114371012
methyl 4-tert-butyl-2-(2,5-dimethylphenyl)-1,3-oxazole-5-carboxylate
CID 114370843
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 2-(5-bromo-4-methylthiophen-2-yl)-4-tert-butyl-1,3-oxazole-5-carboxylate
CID 114370781

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate (CID 114370946) is methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate is COC(=O)c1oc(-c2ccc(Cl)c(Cl)c2)nc1C(C)(C)C.
What is the InChIKey of methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate?
The InChIKey is SUOVJVWDSNCKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c1-15(2,3)12-11(14(19)20-4)21-13(18-12)8-5-6-9(16)10(17)7-8/h5-7H,1-4H3.
What are the key properties of methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate?
methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate has a molecular weight of 328.20 g/mol, XLogP of 4.73, 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-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 114370946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).