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

C14H14BrNO3 — CID 107984237

IUPAC2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
SMILESCCCc1nc(-c2cccc(C)c2Br)oc1C(=O)O
InChIInChI=1S/C14H14BrNO3/c1-3-5-10-12(14(17)18)19-13(16-10)9-7-4-6-8(2)11(9)15/h4,6-7H,3,5H2,1-2H3,(H,17,18)
InChIKeyYINARPGBMXTPSU-UHFFFAOYSA-N
MW324.17 g/mol
LogP4.06
Rot. Bonds4

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

2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid (PubChem CID 107984237) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
PubChem CID107984237
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
SMILESCCCc1nc(-c2cccc(C)c2Br)oc1C(=O)O
InChIInChI=1S/C14H14BrNO3/c1-3-5-10-12(14(17)18)19-13(16-10)9-7-4-6-8(2)11(9)15/h4,6-7H,3,5H2,1-2H3,(H,17,18)
InChIKeyYINARPGBMXTPSU-UHFFFAOYSA-N
XLogP4.06
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid (CID 107984237) is 2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid is CCCc1nc(-c2cccc(C)c2Br)oc1C(=O)O.
What is the InChIKey of 2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is YINARPGBMXTPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-3-5-10-12(14(17)18)19-13(16-10)9-7-4-6-8(2)11(9)15/h4,6-7H,3,5H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid?
2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 324.17 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 107984237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).