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

C14H14BrNO3 — CID 114373702

IUPAC2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCc1cc(Br)ccc1-c1nc(C(C)C)c(C(=O)O)o1
InChIInChI=1S/C14H14BrNO3/c1-7(2)11-12(14(17)18)19-13(16-11)10-5-4-9(15)6-8(10)3/h4-7H,1-3H3,(H,17,18)
InChIKeyIARHVPPPDSFPAV-UHFFFAOYSA-N
MW324.17 g/mol
LogP4.23
Rot. Bonds3

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

2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid (PubChem CID 114373702) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
PubChem CID114373702
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCc1cc(Br)ccc1-c1nc(C(C)C)c(C(=O)O)o1
InChIInChI=1S/C14H14BrNO3/c1-7(2)11-12(14(17)18)19-13(16-11)10-5-4-9(15)6-8(10)3/h4-7H,1-3H3,(H,17,18)
InChIKeyIARHVPPPDSFPAV-UHFFFAOYSA-N
XLogP4.23
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromofuran-2-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373776
2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373711
2-(2-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373683
2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 107942088
ethyl 2-(5-bromo-2-fluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371392
2-(2-methylpyrazol-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373627
2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198896
4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 114372986
2-(4-bromo-2-methylphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 103083703
2-(5-bromo-2-methylphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 65309309
5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole
CID 112571812
2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842557

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid (CID 114373702) is 2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid is Cc1cc(Br)ccc1-c1nc(C(C)C)c(C(=O)O)o1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The InChIKey is IARHVPPPDSFPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-7(2)11-12(14(17)18)19-13(16-11)10-5-4-9(15)6-8(10)3/h4-7H,1-3H3,(H,17,18).
What are the key properties of 2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid has a molecular weight of 324.17 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).