2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid

C15H16BrNO3 — CID 114372947

IUPAC2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
SMILESCc1c(Br)cccc1-c1nc(C(C)(C)C)c(C(=O)O)o1
InChIInChI=1S/C15H16BrNO3/c1-8-9(6-5-7-10(8)16)13-17-12(15(2,3)4)11(20-13)14(18)19/h5-7H,1-4H3,(H,18,19)
InChIKeyZLTROKABTVCDIU-UHFFFAOYSA-N
MW338.20 g/mol
LogP4.41
Rot. Bonds2

About 2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid

2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid (PubChem CID 114372947) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
PubChem CID114372947
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
SMILESCc1c(Br)cccc1-c1nc(C(C)(C)C)c(C(=O)O)o1
InChIInChI=1S/C15H16BrNO3/c1-8-9(6-5-7-10(8)16)13-17-12(15(2,3)4)11(20-13)14(18)19/h5-7H,1-4H3,(H,18,19)
InChIKeyZLTROKABTVCDIU-UHFFFAOYSA-N
XLogP4.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid (CID 114372947) is 2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid is Cc1c(Br)cccc1-c1nc(C(C)(C)C)c(C(=O)O)o1.
What is the InChIKey of 2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is ZLTROKABTVCDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-8-9(6-5-7-10(8)16)13-17-12(15(2,3)4)11(20-13)14(18)19/h5-7H,1-4H3,(H,18,19).
What are the key properties of 2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 338.20 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114372947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).